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PUBCHEM-ZINC01852931

 MMsINC code: MMs02826763
Type: Neutral
Formula: C15H20N2O
SMILES:   O(C)c1cc2c([nH]cc2CC2NCCCC2)cc1
InChI:   InChI=1/C15H20N2O/c1-18-13-5-6-15-14(9-13)11(10-17-15)8-12-4-2-3-7-16-12/h5-6,9-10,12,16-17H,2-4,7-8H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -2.28128  SlogP: 2.86107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10009  Sterimol/B1: 2.5187  Sterimol/B2: 3.30765  Sterimol/B3: 3.97841
  Sterimol/B4: 7.22425  Sterimol/L: 13.8564 
 
 Surface and Volume Properties
  Accessible surface: 491.909  Positive charged surface: 374.091  Negative charged surface: 113.073  Volume: 255.25
  Hydrophobic surface: 427.047  Hydrophilic surface: 64.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826764
PUBCHEM-ZINC01852931