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NCID-ZINC00688161

 MMsINC code: MMs02217853
Type: Neutral
Formula: C30H29NO3
SMILES:   O(C(=O)C1(C2c3c(C(C1)c1c2cccc1)cccc3)C)C1C(CN(C1=O)c1ccccc1)
(C)C
InChI:   InChI=1/C30H29NO3/c1-29(2)18-31(19-11-5-4-6-12-19)27(32)26(29)34-28(33)30(3)17-24-20-13-7-9-15-22(20)25(30)23-16-10-8-14-21(23)24/h4-16,24-26H,17-18H2,1-3H3/t24-,25+,26-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.566 g/mol  logS: -6.76943  SlogP: 5.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146854  Sterimol/B1: 2.19347  Sterimol/B2: 4.18561  Sterimol/B3: 5.28975
  Sterimol/B4: 9.74825  Sterimol/L: 17.4921 
 
 Surface and Volume Properties
  Accessible surface: 707.287  Positive charged surface: 432.109  Negative charged surface: 275.178  Volume: 445.625
  Hydrophobic surface: 638.002  Hydrophilic surface: 69.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.