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CHEMDIV-ZINC06921284

 MMsINC code: MMs01063512
Type: Neutral
Formula: C25H29ClN2O2
SMILES:   Clc1ccc(cc1)C1N(CCc2ccccc2)C(=O)CN(C1=O)C1CCC(CC1)C
InChI:   InChI=1/C25H29ClN2O2/c1-18-7-13-22(14-8-18)28-17-23(29)27(16-15-19-5-3-2-4-6-19)24(25(28)30)20-9-11-21(26)12-10-20/h2-6,9-12,18,22,24H,7-8,13-17H2,1H3/t18-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.972 g/mol  logS: -6.19046  SlogP: 4.96877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14068  Sterimol/B1: 2.0212  Sterimol/B2: 3.99216  Sterimol/B3: 6.84265
  Sterimol/B4: 7.66205  Sterimol/L: 16.7695 
 
 Surface and Volume Properties
  Accessible surface: 670.638  Positive charged surface: 390.649  Negative charged surface: 279.989  Volume: 412.125
  Hydrophobic surface: 589.804  Hydrophilic surface: 80.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.