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IBS-ZINC04859757

 MMsINC code: MMs01901979
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(cc1)C1N2N(C3C1C(=O)N(c1c(cc(cc1C)C)C)C3=O)CCC2
InChI:   InChI=1/C23H24ClN3O2/c1-13-11-14(2)19(15(3)12-13)27-22(28)18-20(16-5-7-17(24)8-6-16)25-9-4-10-26(25)21(18)23(27)29/h5-8,11-12,18,20-21H,4,9-10H2,1-3H3/t18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -5.00393  SlogP: 3.89636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213628  Sterimol/B1: 3.77885  Sterimol/B2: 5.28678  Sterimol/B3: 5.3677
  Sterimol/B4: 7.60441  Sterimol/L: 15.0714 
 
 Surface and Volume Properties
  Accessible surface: 621.489  Positive charged surface: 359.701  Negative charged surface: 261.788  Volume: 382.875
  Hydrophobic surface: 573.506  Hydrophilic surface: 47.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.