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CHEMDIV-ZINC04787331

 MMsINC code: MMs00954060
Type: Neutral
Formula: C26H23ClN4O
SMILES:   Clc1ccc(NC(=O)C=2C(n3c4c(nc3NC=2C)cccc4)c2ccc(cc2)CC)cc1
InChI:   InChI=1/C26H23ClN4O/c1-3-17-8-10-18(11-9-17)24-23(25(32)29-20-14-12-19(27)13-15-20)16(2)28-26-30-21-6-4-5-7-22(21)31(24)26/h4-15,24H,3H2,1-2H3,(H,28,30)(H,29,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.95 g/mol  logS: -8.32171  SlogP: 6.27517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182682  Sterimol/B1: 2.53958  Sterimol/B2: 3.27997  Sterimol/B3: 5.48456
  Sterimol/B4: 10.9632  Sterimol/L: 18.4369 
 
 Surface and Volume Properties
  Accessible surface: 709.694  Positive charged surface: 380.674  Negative charged surface: 329.019  Volume: 420.125
  Hydrophobic surface: 602.875  Hydrophilic surface: 106.819
 
 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.