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CHEMDIV-ZINC06917883

MMsINC code: MMs01062067

Type: Neutral
Formula: C20H27N3O
SMILES:   O=C(NC1CCCCCC1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H27N3O/c1-3-16-17(4-2)23-19-13-14(11-12-18(19)22-16)20(24)21-15-9-7-5-6-8-10-15/h11-13,15H,3-10H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.84689  SlogP: 4.20714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302985  Sterimol/B1: 2.51098  Sterimol/B2: 2.65239  Sterimol/B3: 3.97376
  Sterimol/B4: 6.36959  Sterimol/L: 18.6695 
 
 Surface and Volume Properties
  Accessible surface: 608.065  Positive charged surface: 423.633  Negative charged surface: 184.432  Volume: 336.375
  Hydrophobic surface: 502.165  Hydrophilic surface: 105.9
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.