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PUBCHEM-ZINC00746861

 MMsINC code: MMs02736754
Type: Neutral
Formula: C24H23ClN4O2
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCCC2)cc1
InChI:   InChI=1/C24H23ClN4O2/c25-19-7-3-6-18(13-19)23(30)28-20-8-9-22(29-11-1-2-12-29)21(14-20)24(31)27-16-17-5-4-10-26-15-17/h3-10,13-15H,1-2,11-12,16H2,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.927 g/mol  logS: -5.22484  SlogP: 4.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659362  Sterimol/B1: 2.67708  Sterimol/B2: 4.56657  Sterimol/B3: 5.30238
  Sterimol/B4: 9.78135  Sterimol/L: 16.9931 
 
 Surface and Volume Properties
  Accessible surface: 734.086  Positive charged surface: 459.002  Negative charged surface: 275.083  Volume: 406.5
  Hydrophobic surface: 631.305  Hydrophilic surface: 102.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.