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NCID-ZINC05217198

 MMsINC code: MMs02449695
Type: Neutral
Formula: C34H38N2O2
SMILES:   O(C(=O)C)C1CC2=CCC3C(CCC4(C3Cc3c4n(nc3-c3ccccc3)-c3ccccc3)C)
C2(CC1)C
InChI:   InChI=1/C34H38N2O2/c1-22(37)38-26-16-18-33(2)24(20-26)14-15-27-29(33)17-19-34(3)30(27)21-28-31(23-10-6-4-7-11-23)35-36(32(28)34)25-12-8-5-9-13-25/h4-14,26-27,29-30H,15-21H2,1-3H3/t26-,27+,29+,30+,33-,34-/m0/s1

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Potential Energy
Epot(MMFF94)=205.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.69 g/mol  logS: -8.39844  SlogP: 7.44747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300557  Sterimol/B1: 3.75463  Sterimol/B2: 5.58964  Sterimol/B3: 7.4149
  Sterimol/B4: 8.95048  Sterimol/L: 16.7226 
 
 Surface and Volume Properties
  Accessible surface: 789.252  Positive charged surface: 493.672  Negative charged surface: 295.58  Volume: 509.125
  Hydrophobic surface: 688.749  Hydrophilic surface: 100.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.