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ENAMINE-ZINC03419623

 MMsINC code: MMs01431120
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H27N3O2/c1-29(2)20-12-8-18(9-13-20)23(24-17-27-25-7-5-4-6-22(24)25)16-28-26(30)19-10-14-21(31-3)15-11-19/h4-15,17,23,27H,16H2,1-3H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.27053  SlogP: 4.8044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080342  Sterimol/B1: 2.42301  Sterimol/B2: 4.71014  Sterimol/B3: 6.0476
  Sterimol/B4: 7.99522  Sterimol/L: 20.3584 
 
 Surface and Volume Properties
  Accessible surface: 732.376  Positive charged surface: 499.069  Negative charged surface: 230.71  Volume: 417.5
  Hydrophobic surface: 643.765  Hydrophilic surface: 88.611
 
 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.