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PUBCHEM-ZINC00640634

 MMsINC code: MMs02718151
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(Nc1cc(NC(=O)NCCc2ccccc2)ccc1C)NCCc1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-19-12-13-22(28-24(30)26-16-14-20-8-4-2-5-9-20)18-23(19)29-25(31)27-17-15-21-10-6-3-7-11-21/h2-13,18H,14-17H2,1H3,(H2,26,28,30)(H2,27,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.29071  SlogP: 4.72336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317399  Sterimol/B1: 2.11532  Sterimol/B2: 3.18729  Sterimol/B3: 4.34017
  Sterimol/B4: 11.7901  Sterimol/L: 22.2884 
 
 Surface and Volume Properties
  Accessible surface: 777.875  Positive charged surface: 497.848  Negative charged surface: 280.027  Volume: 421.625
  Hydrophobic surface: 655.999  Hydrophilic surface: 121.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.