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PUBCHEM-ZINC01694678

MMsINC code: MMs02818686

Type: Neutral
Formula: C20H19NO
SMILES:   O(C)C1c2c(cccc2)C(c2nc3c(cc12)cccc3)(C)C
InChI:   InChI=1/C20H19NO/c1-20(2)16-10-6-5-9-14(16)18(22-3)15-12-13-8-4-7-11-17(13)21-19(15)20/h4-12,18H,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.378 g/mol  logS: -4.57141  SlogP: 4.7054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109804  Sterimol/B1: 1.969  Sterimol/B2: 3.30209  Sterimol/B3: 5.23272
  Sterimol/B4: 7.11602  Sterimol/L: 14.2846 
 
 Surface and Volume Properties
  Accessible surface: 520.208  Positive charged surface: 326.486  Negative charged surface: 188.063  Volume: 296.125
  Hydrophobic surface: 472.99  Hydrophilic surface: 47.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.