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PUBCHEM-ZINC05362340

 MMsINC code: MMs03249052
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(Cc1ccccc1)c1ccc(OC(C(=O)N\N=C\c2c3c([nH]c2)cccc3)C)cc1
InChI:   InChI=1/C25H23N3O3/c1-18(25(29)28-27-16-20-15-26-24-10-6-5-9-23(20)24)31-22-13-11-21(12-14-22)30-17-19-7-3-2-4-8-19/h2-16,18,26H,17H2,1H3,(H,28,29)/b27-16+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.05036  SlogP: 4.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272898  Sterimol/B1: 2.30413  Sterimol/B2: 2.44079  Sterimol/B3: 6.11466
  Sterimol/B4: 6.9728  Sterimol/L: 24.6798 
 
 Surface and Volume Properties
  Accessible surface: 757.058  Positive charged surface: 431.53  Negative charged surface: 319.827  Volume: 405.375
  Hydrophobic surface: 599.473  Hydrophilic surface: 157.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.