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CHEMBLOCK-ZINC04710143

 MMsINC code: MMs00572143
Type: Neutral
Formula: C23H23ClN2O
SMILES:   Clc1cc(ccc1C)C(=O)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C23H23ClN2O/c1-14-6-9-20-18(12-14)17-4-3-5-21-22(17)25(20)10-11-26(21)23(27)16-8-7-15(2)19(24)13-16/h6-9,12-13,21H,3-5,10-11H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.903 g/mol  logS: -5.63468  SlogP: 5.80681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438836  Sterimol/B1: 2.63968  Sterimol/B2: 3.3864  Sterimol/B3: 4.62555
  Sterimol/B4: 7.75133  Sterimol/L: 17.659 
 
 Surface and Volume Properties
  Accessible surface: 616.76  Positive charged surface: 371.224  Negative charged surface: 239.694  Volume: 361.25
  Hydrophobic surface: 591.177  Hydrophilic surface: 25.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.