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PUBCHEM-ZINC02867803

 MMsINC code: MMs02947254
Type: Neutral
Formula: C24H23ClN4O2
SMILES:   Clc1cc2c(nc(cc2C(=O)NCCCn2ccnc2)-c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H23ClN4O2/c1-2-31-19-7-4-17(5-8-19)23-15-21(20-14-18(25)6-9-22(20)28-23)24(30)27-10-3-12-29-13-11-26-16-29/h4-9,11,13-16H,2-3,10,12H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.927 g/mol  logS: -6.12095  SlogP: 5.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225005  Sterimol/B1: 2.47691  Sterimol/B2: 3.46331  Sterimol/B3: 3.7336
  Sterimol/B4: 14.7838  Sterimol/L: 16.453 
 
 Surface and Volume Properties
  Accessible surface: 758.39  Positive charged surface: 463.475  Negative charged surface: 283.262  Volume: 411.125
  Hydrophobic surface: 635.509  Hydrophilic surface: 122.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.