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ENAMINE-ZINC05638013

 MMsINC code: MMs01630517
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(CC(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C26H27N3O2/c1-29(2)20-14-12-19(13-15-20)23(24-17-27-25-11-7-6-10-22(24)25)16-28-26(30)18-31-21-8-4-3-5-9-21/h3-15,17,23,27H,16,18H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.29697  SlogP: 4.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707617  Sterimol/B1: 2.64529  Sterimol/B2: 3.54792  Sterimol/B3: 5.77246
  Sterimol/B4: 9.51756  Sterimol/L: 20.6806 
 
 Surface and Volume Properties
  Accessible surface: 747.633  Positive charged surface: 486.691  Negative charged surface: 257.776  Volume: 420.25
  Hydrophobic surface: 659.265  Hydrophilic surface: 88.368
 
 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.