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CHEMDIV-ZINC06724167

 MMsINC code: MMs01001788
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1cc(ccc1NC(=O)C1C2N(CCc3c2cccc3)C(=O)c2c1cccc2)C
InChI:   InChI=1/C25H21ClN2O2/c1-15-10-11-21(20(26)14-15)27-24(29)22-18-8-4-5-9-19(18)25(30)28-13-12-16-6-2-3-7-17(16)23(22)28/h2-11,14,22-23H,12-13H2,1H3,(H,27,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.63986  SlogP: 5.21939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142543  Sterimol/B1: 3.15276  Sterimol/B2: 4.99529  Sterimol/B3: 5.88428
  Sterimol/B4: 8.13761  Sterimol/L: 15.811 
 
 Surface and Volume Properties
  Accessible surface: 649.734  Positive charged surface: 340.749  Negative charged surface: 308.984  Volume: 387
  Hydrophobic surface: 599.918  Hydrophilic surface: 49.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.