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CHEMDIV-ZINC01068727

 MMsINC code: MMs00862108
Type: Neutral
Formula: C24H19ClN4O
SMILES:   Clc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1)cccc3
InChI:   InChI=1/C24H19ClN4O/c1-15-21(23(30)27-18-7-3-2-4-8-18)22(16-11-13-17(25)14-12-16)29-20-10-6-5-9-19(20)28-24(29)26-15/h2-14,22H,1H3,(H,26,28)(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.896 g/mol  logS: -7.33257  SlogP: 5.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149688  Sterimol/B1: 2.14475  Sterimol/B2: 4.29057  Sterimol/B3: 5.23005
  Sterimol/B4: 9.98274  Sterimol/L: 17.5428 
 
 Surface and Volume Properties
  Accessible surface: 651.845  Positive charged surface: 326.032  Negative charged surface: 325.813  Volume: 383.25
  Hydrophobic surface: 570.724  Hydrophilic surface: 81.121
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.