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PUBCHEM-ZINC04676210

MMsINC code: MMs03152859

Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(N1CC(CC(C1)C)C)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C17H22N2O/c1-13-9-14(2)11-19(10-13)17(20)12-18-8-7-15-5-3-4-6-16(15)18/h3-8,13-14H,9-12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.79306  SlogP: 3.4122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138944  Sterimol/B1: 2.29876  Sterimol/B2: 3.98442  Sterimol/B3: 5.19627
  Sterimol/B4: 6.11884  Sterimol/L: 13.9267 
 
 Surface and Volume Properties
  Accessible surface: 514.532  Positive charged surface: 340.411  Negative charged surface: 168.919  Volume: 286.25
  Hydrophobic surface: 439.882  Hydrophilic surface: 74.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.