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NCID-ZINC05064438

 MMsINC code: MMs02435816
Type: Neutral
Formula: C32H29NO3
SMILES:   O(C(=O)C)CC(C(c1c2c3c(ccc2ccc1)cccc3)c1c2c(ccc1)cccc2)CNC(=O
)C
InChI:   InChI=1/C32H29NO3/c1-21(34)33-19-26(20-36-22(2)35)32(29-15-7-11-23-9-3-5-13-27(23)29)30-16-8-12-25-18-17-24-10-4-6-14-28(24)31(25)30/h3-18,26,32H,19-20H2,1-2H3,(H,33,34)/t26-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=532.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.588 g/mol  logS: -9.3678  SlogP: 6.5935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373694  Sterimol/B1: 4.81718  Sterimol/B2: 4.89645  Sterimol/B3: 5.73335
  Sterimol/B4: 8.69196  Sterimol/L: 14.5826 
 
 Surface and Volume Properties
  Accessible surface: 668.343  Positive charged surface: 395.28  Negative charged surface: 262.118  Volume: 456
  Hydrophobic surface: 588.213  Hydrophilic surface: 80.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.