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PUBCHEM-ZINC02532115

 MMsINC code: MMs02895635
Type: Neutral
Formula: C27H25N5O3
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1cc(ccc1)C)-c1cccc
c1
InChI:   InChI=1/C27H25N5O3/c1-19-7-6-8-21(15-19)26-22(18-32(31-26)23-9-4-3-5-10-23)16-29-30-25(33)17-28-27(34)20-11-13-24(35-2)14-12-20/h3-16,18H,17H2,1-2H3,(H,28,34)(H,30,33)/b29-16+

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Potential Energy
Epot(MMFF94)=153.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.529 g/mol  logS: -6.78411  SlogP: 3.73642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109915  Sterimol/B1: 2.27775  Sterimol/B2: 2.42732  Sterimol/B3: 4.41098
  Sterimol/B4: 9.90913  Sterimol/L: 24.1066 
 
 Surface and Volume Properties
  Accessible surface: 805.559  Positive charged surface: 500.048  Negative charged surface: 305.511  Volume: 451.875
  Hydrophobic surface: 657.674  Hydrophilic surface: 147.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.