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CHEMBRIDGE-ZINC03898831

 MMsINC code: MMs00756987
Type: Neutral
Formula: C19H27NO
SMILES:   O=C1\C(=C\c2ccc(N(C)C)cc2)\C(CCC1C(C)C)C
InChI:   InChI=1/C19H27NO/c1-13(2)17-11-6-14(3)18(19(17)21)12-15-7-9-16(10-8-15)20(4)5/h7-10,12-14,17H,6,11H2,1-5H3/b18-12+/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.431 g/mol  logS: -4.50971  SlogP: 4.4072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.097481  Sterimol/B1: 2.61676  Sterimol/B2: 2.75125  Sterimol/B3: 5.4168
  Sterimol/B4: 5.5433  Sterimol/L: 16.7429 
 
 Surface and Volume Properties
  Accessible surface: 546.168  Positive charged surface: 410.412  Negative charged surface: 135.757  Volume: 310.75
  Hydrophobic surface: 469.878  Hydrophilic surface: 76.29
 
 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.