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NCID-ZINC05941047

 MMsINC code: MMs02512352
Type: Neutral
Formula: C30H34N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5cc(ccc5c4C4C3CC(CC4)C(C)(C)C)C)
C2=O)cc1
InChI:   InChI=1/C30H34N2O3/c1-16-6-12-21-23(14-16)31-27-24(21)20-13-7-17(30(2,3)4)15-22(20)25-26(27)29(34)32(28(25)33)18-8-10-19(35-5)11-9-18/h6,8-12,14,17,20,22,25-26,31H,7,13,15H2,1-5H3/t17-,20+,22+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=318.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.613 g/mol  logS: -8.85002  SlogP: 6.31772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592818  Sterimol/B1: 2.10844  Sterimol/B2: 3.82494  Sterimol/B3: 3.86094
  Sterimol/B4: 12.1678  Sterimol/L: 19.7708 
 
 Surface and Volume Properties
  Accessible surface: 725.242  Positive charged surface: 474.095  Negative charged surface: 246.028  Volume: 457.875
  Hydrophobic surface: 611.163  Hydrophilic surface: 114.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.