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CHEMBLOCK-ZINC01428318

 MMsINC code: MMs00522278
Type: Neutral
Formula: C22H21ClN2O
SMILES:   Clc1cc(ccc1)C(=O)N1C2CCCc3c2n(CC1)c1c3cc(cc1)C
InChI:   InChI=1/C22H21ClN2O/c1-14-8-9-19-18(12-14)17-6-3-7-20-21(17)24(19)10-11-25(20)22(26)15-4-2-5-16(23)13-15/h2,4-5,8-9,12-13,20H,3,6-7,10-11H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.876 g/mol  logS: -5.47421  SlogP: 5.49839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493543  Sterimol/B1: 2.62159  Sterimol/B2: 4.48739  Sterimol/B3: 4.52773
  Sterimol/B4: 7.18497  Sterimol/L: 16.8995 
 
 Surface and Volume Properties
  Accessible surface: 592.587  Positive charged surface: 345.086  Negative charged surface: 241.66  Volume: 347.375
  Hydrophobic surface: 567.004  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.