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NCID-ZINC01608222

 MMsINC code: MMs02259752
Type: Neutral
Formula: C29H31NO2
SMILES:   O1CC(N(CC2C3c4c(C(c5c3cccc5)C2C)cccc4)C1c1ccccc1)CCO
InChI:   InChI=1/C29H31NO2/c1-19-26(17-30-21(15-16-31)18-32-29(30)20-9-3-2-4-10-20)28-24-13-7-5-11-22(24)27(19)23-12-6-8-14-25(23)28/h2-14,19,21,26-29,31H,15-18H2,1H3/t19-,21+,26+,27-,28+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.572 g/mol  logS: -6.1872  SlogP: 5.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372746  Sterimol/B1: 2.17649  Sterimol/B2: 5.9896  Sterimol/B3: 6.78395
  Sterimol/B4: 8.00776  Sterimol/L: 14.2163 
 
 Surface and Volume Properties
  Accessible surface: 622.782  Positive charged surface: 406.301  Negative charged surface: 216.481  Volume: 429.125
  Hydrophobic surface: 553.588  Hydrophilic surface: 69.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.