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CHEMDIV-ZINC04788966

 MMsINC code: MMs00955153
Type: Neutral
Formula: C25H26ClN3O2
SMILES:   Clc1ccccc1CCNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC(C)C
InChI:   InChI=1/C25H26ClN3O2/c1-16(2)14-29-15-19(24(30)27-13-12-17-8-4-6-10-20(17)26)22-18-9-5-7-11-21(18)28(3)23(22)25(29)31/h4-11,15-16H,12-14H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.955 g/mol  logS: -5.63339  SlogP: 5.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511151  Sterimol/B1: 2.01227  Sterimol/B2: 3.56473  Sterimol/B3: 4.92517
  Sterimol/B4: 12.8531  Sterimol/L: 17.9998 
 
 Surface and Volume Properties
  Accessible surface: 713.618  Positive charged surface: 420.585  Negative charged surface: 287.529  Volume: 418.5
  Hydrophobic surface: 623.438  Hydrophilic surface: 90.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.