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AURORAFEINCHEMIE-ZINC04029352

 MMsINC code: MMs00463393
Type: Neutral
Formula: C23H22ClN3O2
SMILES:   Clc1ccccc1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2(C)C)C1=O
InChI:   InChI=1/C23H22ClN3O2/c1-23(2)21-16(15-8-4-6-10-18(15)25-21)11-19-22(29)26(13-20(28)27(19)23)12-14-7-3-5-9-17(14)24/h3-10,19,25H,11-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.901 g/mol  logS: -5.42374  SlogP: 4.42997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814478  Sterimol/B1: 2.24559  Sterimol/B2: 3.08765  Sterimol/B3: 4.86814
  Sterimol/B4: 7.73276  Sterimol/L: 18.2892 
 
 Surface and Volume Properties
  Accessible surface: 629.924  Positive charged surface: 344.676  Negative charged surface: 279.445  Volume: 376.75
  Hydrophobic surface: 532.356  Hydrophilic surface: 97.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.