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ENAMINE-ZINC03222744

 MMsINC code: MMs01314386
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(Nc1ccccc1)C1(N(C(=O)c2cccnc2)Cc2ccccc2)CCCCC1
InChI:   InChI=1/C26H27N3O2/c30-24(22-13-10-18-27-19-22)29(20-21-11-4-1-5-12-21)26(16-8-3-9-17-26)25(31)28-23-14-6-2-7-15-23/h1-2,4-7,10-15,18-19H,3,8-9,16-17,20H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=366.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.40235  SlogP: 5.332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233481  Sterimol/B1: 2.53569  Sterimol/B2: 3.58889  Sterimol/B3: 4.50258
  Sterimol/B4: 10.0415  Sterimol/L: 13.9776 
 
 Surface and Volume Properties
  Accessible surface: 589.055  Positive charged surface: 383.235  Negative charged surface: 205.82  Volume: 399.375
  Hydrophobic surface: 548.905  Hydrophilic surface: 40.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.