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CHEMDIV-ZINC02974733

 MMsINC code: MMs00900241
Type: Neutral
Formula: C23H23ClN4O
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NC(COC)C)-c2ccccc2)ccc1C
InChI:   InChI=1/C23H23ClN4O/c1-15-9-10-18(11-20(15)24)28-12-19(17-7-5-4-6-8-17)21-22(25-14-26-23(21)28)27-16(2)13-29-3/h4-12,14,16H,13H2,1-3H3,(H,25,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.917 g/mol  logS: -7.43128  SlogP: 5.49612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485711  Sterimol/B1: 3.05954  Sterimol/B2: 3.95905  Sterimol/B3: 5.69652
  Sterimol/B4: 5.88964  Sterimol/L: 18.4246 
 
 Surface and Volume Properties
  Accessible surface: 668.959  Positive charged surface: 425.599  Negative charged surface: 238.185  Volume: 395.375
  Hydrophobic surface: 587.306  Hydrophilic surface: 81.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.