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ENAMINE-ZINC02629004

 MMsINC code: MMs01260922
Type: Neutral
Formula: C23H24N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N(C(c1ccccc1)c1ccccc1)C)C
InChI:   InChI=1/C23H23N5O3/c1-25(19(16-10-6-4-7-11-16)17-12-8-5-9-13-17)18(29)14-28-15-24-21-20(28)22(30)27(3)23(31)26(21)2/h4-13,15,19H,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -4.26632  SlogP: 2.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120455  Sterimol/B1: 3.36828  Sterimol/B2: 4.87459  Sterimol/B3: 4.90929
  Sterimol/B4: 6.86771  Sterimol/L: 17.4532 
 
 Surface and Volume Properties
  Accessible surface: 646.627  Positive charged surface: 467.604  Negative charged surface: 179.022  Volume: 403.625
  Hydrophobic surface: 513.306  Hydrophilic surface: 133.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01260923
ENAMINE-ZINC02629004