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IBS-ZINC06624394

 MMsINC code: MMs01958459
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)NCC)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C22H21ClN4O2/c1-3-24-21(29)27-11-10-14-15-12-13(23)8-9-17(15)25-19(14)22(27)16-6-4-5-7-18(16)26(2)20(22)28/h4-9,12,25H,3,10-11H2,1-2H3,(H,24,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -4.96727  SlogP: 3.94037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23311  Sterimol/B1: 2.33709  Sterimol/B2: 4.40593  Sterimol/B3: 5.46024
  Sterimol/B4: 9.79757  Sterimol/L: 15.8007 
 
 Surface and Volume Properties
  Accessible surface: 635.476  Positive charged surface: 380.959  Negative charged surface: 249.302  Volume: 373.125
  Hydrophobic surface: 554.733  Hydrophilic surface: 80.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.