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ANALYTICONDISCOVERY-ZINC03839508

 MMsINC code: MMs00026620
Type: Neutral
Formula: C24H22ClN5O3
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)c3nn(C)c(c3)C)C2=O)c
c1
InChI:   InChI=1/C24H22ClN5O3/c1-13-11-20(28-29(13)2)22(31)27-19-9-10-30-21(19)23(32)26-18-8-5-15(12-17(18)24(30)33)14-3-6-16(25)7-4-14/h3-8,11-12,19,21H,9-10H2,1-2H3,(H,26,32)(H,27,31)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.925 g/mol  logS: -6.02406  SlogP: 3.37332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076113  Sterimol/B1: 3.61284  Sterimol/B2: 4.16315  Sterimol/B3: 5.187
  Sterimol/B4: 7.79029  Sterimol/L: 20.7172 
 
 Surface and Volume Properties
  Accessible surface: 740.755  Positive charged surface: 411.57  Negative charged surface: 317.614  Volume: 414.75
  Hydrophobic surface: 582.126  Hydrophilic surface: 158.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.