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ASINEX-ZINC00101597

 MMsINC code: MMs00075058
Type: Neutral
Formula: C18H25N3O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCN(CC1)CC)C
InChI:   InChI=1/C18H25N3O/c1-4-20-7-9-21(10-8-20)12-16-14(3)19-17-6-5-13(2)11-15(17)18(16)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.418 g/mol  logS: -2.64417  SlogP: 2.96114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822122  Sterimol/B1: 2.11894  Sterimol/B2: 2.87088  Sterimol/B3: 4.33445
  Sterimol/B4: 8.48172  Sterimol/L: 15.1537 
 
 Surface and Volume Properties
  Accessible surface: 561.119  Positive charged surface: 411.349  Negative charged surface: 144.927  Volume: 309.75
  Hydrophobic surface: 490.932  Hydrophilic surface: 70.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00075059
ASINEX-ZINC00101597