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PUBCHEM-ZINC04382537

 MMsINC code: MMs03118214
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCc1ccncc1)c1ccccc1OC
InChI:   InChI=1/C23H21ClN4O2/c1-30-21-5-3-2-4-18(21)19(12-23(29)27-13-16-8-10-25-11-9-16)20-14-26-22-7-6-17(24)15-28(20)22/h2-11,14-15,19H,12-13H2,1H3,(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -3.89159  SlogP: 4.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176744  Sterimol/B1: 2.45619  Sterimol/B2: 3.65794  Sterimol/B3: 7.31849
  Sterimol/B4: 9.32258  Sterimol/L: 16.3591 
 
 Surface and Volume Properties
  Accessible surface: 698.934  Positive charged surface: 446.118  Negative charged surface: 252.816  Volume: 394.375
  Hydrophobic surface: 624.476  Hydrophilic surface: 74.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.