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ENAMINE-ZINC06592709

 MMsINC code: MMs01682224
Type: Neutral
Formula: C28H27N3O
SMILES:   O=C(Nc1cc(cc(c1)C)C)c1c2c(nc3c1cccc3)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C28H27N3O/c1-19-14-20(2)16-22(15-19)29-28(32)27-23-10-6-7-11-25(23)30-26-12-13-31(18-24(26)27)17-21-8-4-3-5-9-21/h3-11,14-16H,12-13,17-18H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.86739  SlogP: 6.19501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113771  Sterimol/B1: 2.30857  Sterimol/B2: 2.48465  Sterimol/B3: 6.68101
  Sterimol/B4: 12.293  Sterimol/L: 17.5653 
 
 Surface and Volume Properties
  Accessible surface: 731.932  Positive charged surface: 450.488  Negative charged surface: 277.349  Volume: 428.125
  Hydrophobic surface: 676.155  Hydrophilic surface: 55.777
 
 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: 0
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Ions/Tautomers related molecules


MMs01682225
ENAMINE-ZINC06592709