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ENAMINE-ZINC03331870

 MMsINC code: MMs01377248
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C20H22N4O2/c1-23(2)18(15-8-4-3-5-9-15)12-21-19(25)13-24-14-22-17-11-7-6-10-16(17)20(24)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.8201  SlogP: 2.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988052  Sterimol/B1: 2.60729  Sterimol/B2: 3.80002  Sterimol/B3: 5.70882
  Sterimol/B4: 5.86582  Sterimol/L: 18.3584 
 
 Surface and Volume Properties
  Accessible surface: 622.048  Positive charged surface: 407.078  Negative charged surface: 214.971  Volume: 343.625
  Hydrophobic surface: 519.472  Hydrophilic surface: 102.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01377249
ENAMINE-ZINC03331870