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PUBCHEM-ZINC00647796

 MMsINC code: MMs02719935
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(C)c1ccncc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C27H27N3O/c1-18(2)16-20-8-10-22(11-9-20)26-17-24(23-6-4-5-7-25(23)30-26)27(31)29-19(3)21-12-14-28-15-13-21/h4-15,17-19H,16H2,1-3H3,(H,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.37128  SlogP: 6.08177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514786  Sterimol/B1: 2.59121  Sterimol/B2: 4.92698  Sterimol/B3: 5.21427
  Sterimol/B4: 10.1651  Sterimol/L: 17.3743 
 
 Surface and Volume Properties
  Accessible surface: 726.151  Positive charged surface: 454.381  Negative charged surface: 260.578  Volume: 421.125
  Hydrophobic surface: 607.549  Hydrophilic surface: 118.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.