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IBS-ZINC02100323

 MMsINC code: MMs01784837
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccc(cc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C(CC)C
InChI:   InChI=1/C24H24ClN3O2/c1-3-14(2)27-13-21(29)28-20(24(27)30)12-18-17-6-4-5-7-19(17)26-22(18)23(28)15-8-10-16(25)11-9-15/h4-11,14,20,23,26H,3,12-13H2,1-2H3/t14-,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.62551  SlogP: 4.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127945  Sterimol/B1: 3.4408  Sterimol/B2: 4.12187  Sterimol/B3: 4.56938
  Sterimol/B4: 10.7396  Sterimol/L: 15.4008 
 
 Surface and Volume Properties
  Accessible surface: 658.784  Positive charged surface: 359.317  Negative charged surface: 294.004  Volume: 394
  Hydrophobic surface: 535.072  Hydrophilic surface: 123.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.