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COMGENEX-ZINC04607157

 MMsINC code: MMs01151785
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C(NCCN(C)C)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C20H24N4O/c1-23(2)13-11-21-20(25)14-17(16-8-4-3-5-9-16)18-15-22-19-10-6-7-12-24(18)19/h3-10,12,15,17H,11,13-14H2,1-2H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -2.39851  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10179  Sterimol/B1: 3.56439  Sterimol/B2: 3.5719  Sterimol/B3: 4.84515
  Sterimol/B4: 7.13749  Sterimol/L: 18.3073 
 
 Surface and Volume Properties
  Accessible surface: 626.098  Positive charged surface: 447.615  Negative charged surface: 178.483  Volume: 345.125
  Hydrophobic surface: 566.651  Hydrophilic surface: 59.447
 
 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


MMs01151786
COMGENEX-ZINC04607157