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PUBCHEM-ZINC00746845

 MMsINC code: MMs02736750
Type: Neutral
Formula: C25H25ClN4O3
SMILES:   Clc1ccc(OCC(=O)Nc2cc(C(=O)NCc3cccnc3)c(N3CCCC3)cc2)cc1
InChI:   InChI=1/C25H25ClN4O3/c26-19-5-8-21(9-6-19)33-17-24(31)29-20-7-10-23(30-12-1-2-13-30)22(14-20)25(32)28-16-18-4-3-11-27-15-18/h3-11,14-15H,1-2,12-13,16-17H2,(H,28,32)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.953 g/mol  logS: -5.30166  SlogP: 4.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425792  Sterimol/B1: 2.53673  Sterimol/B2: 3.09854  Sterimol/B3: 4.73136
  Sterimol/B4: 12.9458  Sterimol/L: 19.3546 
 
 Surface and Volume Properties
  Accessible surface: 783.881  Positive charged surface: 502.644  Negative charged surface: 281.237  Volume: 434.375
  Hydrophobic surface: 664.415  Hydrophilic surface: 119.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.