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PUBCHEM-ZINC04188919

 MMsINC code: MMs03097617
Type: Neutral
Formula: C25H30N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)COC)c1ccccc1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N4O4/c1-33-18-23(31)27-14-12-25(13-15-27)24(32)28(19-29(25)21-10-6-3-7-11-21)17-22(30)26-16-20-8-4-2-5-9-20/h2-11H,12-19H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.539 g/mol  logS: -3.93528  SlogP: 1.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978529  Sterimol/B1: 2.15386  Sterimol/B2: 2.17875  Sterimol/B3: 6.5876
  Sterimol/B4: 10.2724  Sterimol/L: 20.1328 
 
 Surface and Volume Properties
  Accessible surface: 753.113  Positive charged surface: 516.903  Negative charged surface: 236.21  Volume: 431.875
  Hydrophobic surface: 635.932  Hydrophilic surface: 117.181
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.