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CHEMDIV-ZINC06877929

 MMsINC code: MMs01053459
Type: Neutral
Formula: C24H25ClN2O
SMILES:   Clc1ccccc1CNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C24H25ClN2O/c1-16-7-12-23-20(13-16)14-17(2)27(23)21-10-8-18(9-11-21)24(28)26-15-19-5-3-4-6-22(19)25/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.93 g/mol  logS: -6.11171  SlogP: 5.76026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585227  Sterimol/B1: 2.17487  Sterimol/B2: 2.68704  Sterimol/B3: 5.04456
  Sterimol/B4: 8.88488  Sterimol/L: 18.2507 
 
 Surface and Volume Properties
  Accessible surface: 690.715  Positive charged surface: 415.403  Negative charged surface: 275.312  Volume: 393.5
  Hydrophobic surface: 619.408  Hydrophilic surface: 71.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.