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ENAMINE-ZINC03293168

 MMsINC code: MMs01354384
Type: Neutral
Formula: C20H21N3O
SMILES:   O=C(NCC(N(C)C)c1ccccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H21N3O/c1-23(2)19(16-9-4-3-5-10-16)14-21-20(24)18-13-12-15-8-6-7-11-17(15)22-18/h3-13,19H,14H2,1-2H3,(H,21,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -3.93826  SlogP: 3.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723392  Sterimol/B1: 2.42689  Sterimol/B2: 4.05501  Sterimol/B3: 5.15431
  Sterimol/B4: 6.21508  Sterimol/L: 18.2403 
 
 Surface and Volume Properties
  Accessible surface: 587.534  Positive charged surface: 360.878  Negative charged surface: 220.905  Volume: 324.625
  Hydrophobic surface: 529.037  Hydrophilic surface: 58.497
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01354385
ENAMINE-ZINC03293168