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PUBCHEM-ZINC06080096

 MMsINC code: MMs03532752
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C1CC1C(=O)NCc1ncccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O3/c29-24(27-16-20-13-7-8-14-26-20)22-15-21(22)23(19-11-5-2-6-12-19)28-25(30)31-17-18-9-3-1-4-10-18/h1-14,21-23H,15-17H2,(H,27,29)(H,28,30)/t21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.3944  SlogP: 4.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703454  Sterimol/B1: 2.43601  Sterimol/B2: 3.43613  Sterimol/B3: 4.322
  Sterimol/B4: 13.047  Sterimol/L: 17.7141 
 
 Surface and Volume Properties
  Accessible surface: 775.561  Positive charged surface: 474.263  Negative charged surface: 301.298  Volume: 413.25
  Hydrophobic surface: 647.709  Hydrophilic surface: 127.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.