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PUBCHEM-ZINC00732750

 MMsINC code: MMs02734069
Type: Neutral
Formula: C27H33ClN4O3
SMILES:   Clc1ccc(OCC(=O)N(CC(C)C)CC(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccccc2)
cc1
InChI:   InChI=1/C27H33ClN4O3/c1-19(2)16-31(26(34)18-35-22-13-11-20(28)12-14-22)17-25(33)29-24-15-23(27(3,4)5)30-32(24)21-9-7-6-8-10-21/h6-15,19H,16-18H2,1-5H3,(H,29,33)

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Potential Energy
Epot(MMFF94)=158.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.039 g/mol  logS: -6.34718  SlogP: 5.3253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119842  Sterimol/B1: 2.23  Sterimol/B2: 3.5365  Sterimol/B3: 7.95918
  Sterimol/B4: 9.44377  Sterimol/L: 20.9658 
 
 Surface and Volume Properties
  Accessible surface: 845.653  Positive charged surface: 470.307  Negative charged surface: 375.346  Volume: 485.125
  Hydrophobic surface: 690.342  Hydrophilic surface: 155.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.