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CHEMDIV-ZINC06805615

 MMsINC code: MMs01032865
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CNC1CCCC1
InChI:   InChI=1/C15H18N2O2/c18-15(19)14-12(9-16-10-5-1-2-6-10)11-7-3-4-8-13(11)17-14/h3-4,7-8,10,16-17H,1-2,5-6,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.49352  SlogP: 3.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628129  Sterimol/B1: 2.55441  Sterimol/B2: 3.02288  Sterimol/B3: 3.36991
  Sterimol/B4: 9.04032  Sterimol/L: 13.8692 
 
 Surface and Volume Properties
  Accessible surface: 495.939  Positive charged surface: 328.168  Negative charged surface: 163.055  Volume: 255.75
  Hydrophobic surface: 366.211  Hydrophilic surface: 129.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.