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ENAMINE-ZINC05688288

 MMsINC code: MMs01633110
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1ccccc1CC(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-30(2)21-14-12-19(13-15-21)23(24-18-28-25-10-6-5-9-22(24)25)17-29-27(31)16-20-8-4-7-11-26(20)32-3/h4-15,18,23,28H,16-17H2,1-3H3,(H,29,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.332  SlogP: 4.73327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134315  Sterimol/B1: 2.80966  Sterimol/B2: 3.57514  Sterimol/B3: 5.70894
  Sterimol/B4: 10.5752  Sterimol/L: 18.6828 
 
 Surface and Volume Properties
  Accessible surface: 767.717  Positive charged surface: 532.488  Negative charged surface: 232.088  Volume: 434.5
  Hydrophobic surface: 696.116  Hydrophilic surface: 71.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.