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PUBCHEM-ZINC05940949

 MMsINC code: MMs03454157
Type: Neutral
Formula: C23H21ClN4O
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NCCCn2ccnc2)c1C
InChI:   InChI=1/C23H21ClN4O/c1-16-21(23(29)26-11-4-13-28-14-12-25-15-28)19-5-2-3-6-20(19)27-22(16)17-7-9-18(24)10-8-17/h2-3,5-10,12,14-15H,4,11,13H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.901 g/mol  logS: -5.90383  SlogP: 5.14662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548344  Sterimol/B1: 3.19146  Sterimol/B2: 4.65538  Sterimol/B3: 5.04842
  Sterimol/B4: 8.57226  Sterimol/L: 18.4493 
 
 Surface and Volume Properties
  Accessible surface: 689.575  Positive charged surface: 398.409  Negative charged surface: 284.697  Volume: 383.75
  Hydrophobic surface: 599.386  Hydrophilic surface: 90.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.