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ASINEX-ZINC04897797

 MMsINC code: MMs00398257
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)C(NCCN(C)C)C
InChI:   InChI=1/C17H23N3O/c1-13(18-11-12-20(2)3)17(21)19-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13,18H,11-12H2,1-3H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.45689  SlogP: 2.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680211  Sterimol/B1: 1.969  Sterimol/B2: 4.75194  Sterimol/B3: 5.23942
  Sterimol/B4: 6.20745  Sterimol/L: 17.6835 
 
 Surface and Volume Properties
  Accessible surface: 568.899  Positive charged surface: 398.537  Negative charged surface: 160.117  Volume: 299.375
  Hydrophobic surface: 503.247  Hydrophilic surface: 65.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00398258
ASINEX-ZINC04897797