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ENAMINE-ZINC05695264

 MMsINC code: MMs01634680
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O1CC[NH+](CC1)CCCN\C=C\1/c2c(cccc2)C(=O)N(Cc2ccccc2)C/1=O
InChI:   InChI=1/C24H27N3O3/c28-23-21-10-5-4-9-20(21)22(17-25-11-6-12-26-13-15-30-16-14-26)24(29)27(23)18-19-7-2-1-3-8-19/h1-5,7-10,17,25H,6,11-16,18H2/p+1/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.11848  SlogP: 1.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556692  Sterimol/B1: 2.20376  Sterimol/B2: 2.29403  Sterimol/B3: 5.55502
  Sterimol/B4: 11.4558  Sterimol/L: 18.0706 
 
 Surface and Volume Properties
  Accessible surface: 718.221  Positive charged surface: 502.824  Negative charged surface: 215.397  Volume: 408
  Hydrophobic surface: 619.754  Hydrophilic surface: 98.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01634682
ENAMINE-ZINC05695264


MMs01634681
ENAMINE-ZINC05695264


MMs01634683
ENAMINE-ZINC05695264