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IBS-ZINC06669565

 MMsINC code: MMs01964918
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(N1CCN(CC1)C)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C16H21N3O/c1-11-12(2)17-15-5-4-13(10-14(11)15)16(20)19-8-6-18(3)7-9-19/h4-5,10,17H,6-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.23551  SlogP: 2.17234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921859  Sterimol/B1: 2.2291  Sterimol/B2: 2.53837  Sterimol/B3: 4.72884
  Sterimol/B4: 6.87229  Sterimol/L: 15.3516 
 
 Surface and Volume Properties
  Accessible surface: 519.922  Positive charged surface: 383.971  Negative charged surface: 131.303  Volume: 278.75
  Hydrophobic surface: 454.668  Hydrophilic surface: 65.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01964919
IBS-ZINC06669565