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CHEMDIV-ZINC06917856

 MMsINC code: MMs01062052
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(CC)C)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C27H27N3O/c1-5-19(4)28-27(31)22-12-13-23-24(16-22)30-26(21-11-7-9-18(3)15-21)25(29-23)20-10-6-8-17(2)14-20/h6-16,19H,5H2,1-4H3,(H,28,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.4246  SlogP: 6.10894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501383  Sterimol/B1: 2.03492  Sterimol/B2: 5.72878  Sterimol/B3: 5.75654
  Sterimol/B4: 6.74599  Sterimol/L: 19.1697 
 
 Surface and Volume Properties
  Accessible surface: 717.345  Positive charged surface: 444.008  Negative charged surface: 268.886  Volume: 422.25
  Hydrophobic surface: 609.867  Hydrophilic surface: 107.478
 
 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.