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PUBCHEM-ZINC03603635

 MMsINC code: MMs03019751
Type: Tautomer
Formula: C25H30N2O2
SMILES:   OC=1N(N(C(=O)C=1CCC(CCC=C(C)C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N2O2/c1-19(2)11-10-12-20(3)17-18-23-24(28)26(21-13-6-4-7-14-21)27(25(23)29)22-15-8-5-9-16-22/h4-9,11,13-16,20,28H,10,12,17-18H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -7.3941  SlogP: 6.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645122  Sterimol/B1: 2.31662  Sterimol/B2: 3.22495  Sterimol/B3: 5.61016
  Sterimol/B4: 8.05963  Sterimol/L: 19.5563 
 
 Surface and Volume Properties
  Accessible surface: 719.93  Positive charged surface: 455.358  Negative charged surface: 264.572  Volume: 412
  Hydrophobic surface: 627.489  Hydrophilic surface: 92.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03019750
PUBCHEM-ZINC03603635