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PUBCHEM-ZINC04561315

 MMsINC code: MMs03134281
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C(=O)N)-c1cc(ccc1)C
InChI:   InChI=1/C23H23ClN4O2/c1-15-5-4-6-17(13-15)28-21(14-20(26-28)18-7-2-3-8-19(18)24)23(30)27-11-9-16(10-12-27)22(25)29/h2-8,13-14,16H,9-12H2,1H3,(H2,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -5.92266  SlogP: 3.83862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146325  Sterimol/B1: 2.18276  Sterimol/B2: 2.87647  Sterimol/B3: 5.89727
  Sterimol/B4: 12.1781  Sterimol/L: 14.3843 
 
 Surface and Volume Properties
  Accessible surface: 687.092  Positive charged surface: 407.713  Negative charged surface: 279.379  Volume: 390.625
  Hydrophobic surface: 555.612  Hydrophilic surface: 131.48
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.