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ENAMINE-ZINC02087843

MMsINC code: MMs01247927

Type: Neutral
Formula: C19H22N2O
SMILES:   O(Cc1nc2c(n1CCCCC)cccc2)c1ccccc1
InChI:   InChI=1/C19H22N2O/c1-2-3-9-14-21-18-13-8-7-12-17(18)20-19(21)15-22-16-10-5-4-6-11-16/h4-8,10-13H,2-3,9,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -4.90811  SlogP: 5.3383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100136  Sterimol/B1: 2.10945  Sterimol/B2: 3.42595  Sterimol/B3: 3.76571
  Sterimol/B4: 10.3812  Sterimol/L: 15.6653 
 
 Surface and Volume Properties
  Accessible surface: 583.777  Positive charged surface: 367.329  Negative charged surface: 216.449  Volume: 312.125
  Hydrophobic surface: 525.468  Hydrophilic surface: 58.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.