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MAYBRIDGE-ZINC01035209

 MMsINC code: MMs02151208
Type: Neutral
Formula: C27H29ClN4O3
SMILES:   Clc1ccc(cc1)C1(O)CCN(CC1)c1nccc(c1)C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C27H29ClN4O3/c28-22-7-5-21(6-8-22)27(34)10-13-32(14-11-27)25-19-20(9-12-29-25)26(33)30-23-3-1-2-4-24(23)31-15-17-35-18-16-31/h1-9,12,19,34H,10-11,13-18H2,(H,30,33)

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Potential Energy
Epot(MMFF94)=217.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.007 g/mol  logS: -5.40632  SlogP: 4.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493338  Sterimol/B1: 2.54274  Sterimol/B2: 3.24138  Sterimol/B3: 4.78481
  Sterimol/B4: 8.47504  Sterimol/L: 22.4649 
 
 Surface and Volume Properties
  Accessible surface: 774.555  Positive charged surface: 503.369  Negative charged surface: 271.186  Volume: 461.375
  Hydrophobic surface: 676.844  Hydrophilic surface: 97.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.