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CHEMDIV-ZINC06912463

MMsINC code: MMs01059921

Type: Neutral
Formula: C16H22N2O
SMILES:   O=C(NCCC)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C16H22N2O/c1-5-9-17-16(19)13-7-8-15-14(10-13)11(3)12(4)18(15)6-2/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -3.04497  SlogP: 3.68424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023226  Sterimol/B1: 2.7822  Sterimol/B2: 2.85269  Sterimol/B3: 4.77679
  Sterimol/B4: 5.18876  Sterimol/L: 16.4312 
 
 Surface and Volume Properties
  Accessible surface: 531.085  Positive charged surface: 352.323  Negative charged surface: 172.676  Volume: 278.125
  Hydrophobic surface: 440.203  Hydrophilic surface: 90.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.