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ENAMINE-ZINC06851068

 MMsINC code: MMs01706136
Type: Tautomer
Formula: C25H27N3O3
SMILES:   O(c1ccc(cc1)C(=O)NCC(=O)NCC(N(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-28(2)23(19-9-5-3-6-10-19)17-26-24(29)18-27-25(30)20-13-15-22(16-14-20)31-21-11-7-4-8-12-21/h3-16,23H,17-18H2,1-2H3,(H,26,29)(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.15208  SlogP: 3.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481101  Sterimol/B1: 2.39519  Sterimol/B2: 4.00124  Sterimol/B3: 5.48893
  Sterimol/B4: 5.87831  Sterimol/L: 22.9332 
 
 Surface and Volume Properties
  Accessible surface: 753.485  Positive charged surface: 468.762  Negative charged surface: 284.722  Volume: 412.75
  Hydrophobic surface: 667.68  Hydrophilic surface: 85.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01706135
ENAMINE-ZINC06851068