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ENAMINE-ZINC02624310

 MMsINC code: MMs01257567
Type: Neutral
Formula: C24H27N2O3+
SMILES:   O1c2c(cc(C)c(c2)C)C(=CC1=O)C[NH+]1CCN(CC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H26N2O3/c1-16-12-22-20(14-24(28)29-23(22)13-17(16)2)15-25-8-10-26(11-9-25)21-6-4-19(5-7-21)18(3)27/h4-7,12-14H,8-11,15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.78479  SlogP: 2.21354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906535  Sterimol/B1: 2.21321  Sterimol/B2: 3.4891  Sterimol/B3: 4.45636
  Sterimol/B4: 9.20947  Sterimol/L: 19.7722 
 
 Surface and Volume Properties
  Accessible surface: 676.034  Positive charged surface: 437.072  Negative charged surface: 238.963  Volume: 394.375
  Hydrophobic surface: 539.548  Hydrophilic surface: 136.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01257568
ENAMINE-ZINC02624310