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PUBCHEM-ZINC03734748

 MMsINC code: MMs03063107
Type: Neutral
Formula: C17H22N2O
SMILES:   O(CC)c1c2nc(ccc2c(cc1)C1NCCCC1)C
InChI:   InChI=1/C17H22N2O/c1-3-20-16-10-9-13(15-6-4-5-11-18-15)14-8-7-12(2)19-17(14)16/h7-10,15,18H,3-6,11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.15905  SlogP: 3.85202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539057  Sterimol/B1: 2.52618  Sterimol/B2: 3.22668  Sterimol/B3: 3.41454
  Sterimol/B4: 8.72778  Sterimol/L: 14.7669 
 
 Surface and Volume Properties
  Accessible surface: 533.101  Positive charged surface: 384.804  Negative charged surface: 143.729  Volume: 281.25
  Hydrophobic surface: 473.543  Hydrophilic surface: 59.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03063108
PUBCHEM-ZINC03734748