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ENAMINE-ZINC01111624

 MMsINC code: MMs01238319
Type: Neutral
Formula: C28H23N3O
SMILES:   O=C1N(CC(C1)c1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C28H23N3O/c32-27-17-22(19-30(27)23-12-2-1-3-13-23)28-29-25-15-6-7-16-26(25)31(28)18-21-11-8-10-20-9-4-5-14-24(20)21/h1-16,22H,17-19H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.00698  SlogP: 6.0247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830101  Sterimol/B1: 3.19634  Sterimol/B2: 4.79218  Sterimol/B3: 5.31161
  Sterimol/B4: 6.94396  Sterimol/L: 19.1111 
 
 Surface and Volume Properties
  Accessible surface: 668.529  Positive charged surface: 367.67  Negative charged surface: 291.729  Volume: 413.625
  Hydrophobic surface: 606.902  Hydrophilic surface: 61.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.