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CHEMDIV-ZINC02841518

 MMsINC code: MMs00888245
Type: Neutral
Formula: C23H18ClNO
SMILES:   Clc1ccc(cc1)C1C2C(Nc3c1c1c(cc3)cccc1)=CCCC2=O
InChI:   InChI=1/C23H18ClNO/c24-16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)25-18-6-3-7-20(26)23(18)21/h1-2,4-6,8-13,21,23,25H,3,7H2/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.856 g/mol  logS: -6.19172  SlogP: 5.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127584  Sterimol/B1: 2.37144  Sterimol/B2: 4.81009  Sterimol/B3: 5.03619
  Sterimol/B4: 7.97518  Sterimol/L: 13.6991 
 
 Surface and Volume Properties
  Accessible surface: 552.9  Positive charged surface: 289.07  Negative charged surface: 256.484  Volume: 334.75
  Hydrophobic surface: 492.26  Hydrophilic surface: 60.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.