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NCID-ZINC04963600

 MMsINC code: MMs02420251
Type: Neutral
Formula: C29H27NO3
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)CC(N)C(OC)=O
InChI:   InChI=1/C29H27NO3/c1-32-28(31)27(30)21-22-17-19-26(20-18-22)33-29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-20,27H,21,30H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.539 g/mol  logS: -6.87352  SlogP: 5.41177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15821  Sterimol/B1: 4.56658  Sterimol/B2: 5.54799  Sterimol/B3: 6.06949
  Sterimol/B4: 6.61286  Sterimol/L: 19.2233 
 
 Surface and Volume Properties
  Accessible surface: 714.326  Positive charged surface: 464.394  Negative charged surface: 249.932  Volume: 435.125
  Hydrophobic surface: 633.779  Hydrophilic surface: 80.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.