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ENAMINE-ZINC06654025

 MMsINC code: MMs01694014
Type: Neutral
Formula: C26H25N3O2
SMILES:   O=C(NC(C(C)C)C(=O)Nc1c2c(nccc2)ccc1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C26H25N3O2/c1-17(2)25(26(31)28-23-14-6-13-22-21(23)12-7-15-27-22)29-24(30)16-19-10-5-9-18-8-3-4-11-20(18)19/h3-15,17,25H,16H2,1-2H3,(H,28,31)(H,29,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.78608  SlogP: 4.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806497  Sterimol/B1: 2.37322  Sterimol/B2: 3.97345  Sterimol/B3: 4.4294
  Sterimol/B4: 8.54463  Sterimol/L: 19.0546 
 
 Surface and Volume Properties
  Accessible surface: 691.58  Positive charged surface: 416.984  Negative charged surface: 260.788  Volume: 406.5
  Hydrophobic surface: 587.995  Hydrophilic surface: 103.585
 
 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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Ions/Tautomers related molecules: no related molecules available.