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ASINEX-ZINC00063773

 MMsINC code: MMs00067649
Type: Neutral
Formula: C17H23N3O
SMILES:   O(C)c1cc2nc(N3CCN(CC3)CC)cc(c2cc1)C
InChI:   InChI=1/C17H23N3O/c1-4-19-7-9-20(10-8-19)17-11-13(2)15-6-5-14(21-3)12-16(15)18-17/h5-6,11-12H,4,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.11033  SlogP: 2.69372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353444  Sterimol/B1: 2.37027  Sterimol/B2: 4.14896  Sterimol/B3: 4.53435
  Sterimol/B4: 5.96784  Sterimol/L: 17.2604 
 
 Surface and Volume Properties
  Accessible surface: 550.41  Positive charged surface: 424.023  Negative charged surface: 120.15  Volume: 297.875
  Hydrophobic surface: 487.49  Hydrophilic surface: 62.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00067650
ASINEX-ZINC00063773