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AURORAFEINCHEMIE-ZINC03921131

 MMsINC code: MMs00457790
Type: Neutral
Formula: C21H21N3O
SMILES:   O=C/1N(c2c(cccc2)\C\1=C\1/c2c(N=C/1)cccc2)CN(CC)CC
InChI:   InChI=1/C21H21N3O/c1-3-23(4-2)14-24-19-12-8-6-10-16(19)20(21(24)25)17-13-22-18-11-7-5-9-15(17)18/h5-13H,3-4,14H2,1-2H3/b20-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.419 g/mol  logS: -4.45977  SlogP: 3.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646643  Sterimol/B1: 2.21086  Sterimol/B2: 2.39873  Sterimol/B3: 5.10966
  Sterimol/B4: 9.47734  Sterimol/L: 15.7893 
 
 Surface and Volume Properties
  Accessible surface: 578.015  Positive charged surface: 362.294  Negative charged surface: 215.721  Volume: 333.875
  Hydrophobic surface: 470.445  Hydrophilic surface: 107.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.