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OTAVA-ZINC00960058

 MMsINC code: MMs02558643
Type: Neutral
Formula: C28H25ClN4O3
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)N2CCN(CC2)c2ccccc2)C(=O)N(Cc2ccccc2)C
1=O
InChI:   InChI=1/C28H25ClN4O3/c29-24-25(28(36)33(27(24)35)19-20-7-3-1-4-8-20)30-22-13-11-21(12-14-22)26(34)32-17-15-31(16-18-32)23-9-5-2-6-10-23/h1-14,30H,15-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.986 g/mol  logS: -6.8649  SlogP: 4.4556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102307  Sterimol/B1: 2.37207  Sterimol/B2: 3.1789  Sterimol/B3: 7.4577
  Sterimol/B4: 10.4068  Sterimol/L: 18.823 
 
 Surface and Volume Properties
  Accessible surface: 773.396  Positive charged surface: 438.927  Negative charged surface: 334.47  Volume: 463.25
  Hydrophobic surface: 641.201  Hydrophilic surface: 132.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.