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ASINEX-ZINC01776696

 MMsINC code: MMs00256955
Type: Neutral
Formula: C20H25N3O
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)CN1CCCCCC1
InChI:   InChI=1/C20H25N3O/c24-19(14-23-12-5-1-2-6-13-23)22-20-15-8-3-4-10-17(15)21-18-11-7-9-16(18)20/h3-4,8,10H,1-2,5-7,9,11-14H2,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.44 g/mol  logS: -3.60291  SlogP: 3.53794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981209  Sterimol/B1: 2.46836  Sterimol/B2: 3.61141  Sterimol/B3: 4.15848
  Sterimol/B4: 9.53116  Sterimol/L: 14.7066 
 
 Surface and Volume Properties
  Accessible surface: 581.406  Positive charged surface: 423.187  Negative charged surface: 154.579  Volume: 327.75
  Hydrophobic surface: 530.368  Hydrophilic surface: 51.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00256956
ASINEX-ZINC01776696