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ASINEX-ZINC04888013

 MMsINC code: MMs00394741
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CCc1ccccc1)NCc1ccccc1
InChI:   InChI=1/C24H31N3O/c28-24(25-18-20-10-5-2-6-11-20)26-21-16-22-12-7-13-23(17-21)27(22)15-14-19-8-3-1-4-9-19/h1-6,8-11,21-23H,7,12-18H2,(H2,25,26,28)/t21-,22-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.40602  SlogP: 4.38037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.077944  Sterimol/B1: 2.53282  Sterimol/B2: 3.6669  Sterimol/B3: 3.87144
  Sterimol/B4: 11.0969  Sterimol/L: 17.9146 
 
 Surface and Volume Properties
  Accessible surface: 692.308  Positive charged surface: 461.365  Negative charged surface: 230.943  Volume: 391.25
  Hydrophobic surface: 627.635  Hydrophilic surface: 64.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394742
ASINEX-ZINC04888013