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CHEMDIV-ZINC00669575

 MMsINC code: MMs00856765
Type: Neutral
Formula: C28H27ClN2O3
SMILES:   Clc1ccc(cc1)CC(=O)N1c2c(NC3=C(C1c1oc(cc1)C)C(=O)CC(C3)(C)C)c
ccc2
InChI:   InChI=1/C28H27ClN2O3/c1-17-8-13-24(34-17)27-26-21(15-28(2,3)16-23(26)32)30-20-6-4-5-7-22(20)31(27)25(33)14-18-9-11-19(29)12-10-18/h4-13,27,30H,14-16H2,1-3H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.988 g/mol  logS: -7.88  SlogP: 6.72259  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270369  Sterimol/B1: 2.24103  Sterimol/B2: 4.30362  Sterimol/B3: 6.5112
  Sterimol/B4: 10.7727  Sterimol/L: 16.9219 
 
 Surface and Volume Properties
  Accessible surface: 727.967  Positive charged surface: 411.43  Negative charged surface: 316.537  Volume: 446.25
  Hydrophobic surface: 639.116  Hydrophilic surface: 88.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.