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KEYORGANICS-ZINC01384667

 MMsINC code: MMs02095460
Type: Neutral
Formula: C18H18N4O
SMILES:   O=C(n1nc(N(C)C)c(c1)-c1ccccc1)Nc1ccccc1
InChI:   InChI=1/C18H18N4O/c1-21(2)17-16(14-9-5-3-6-10-14)13-22(20-17)18(23)19-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -4.43237  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412694  Sterimol/B1: 2.32548  Sterimol/B2: 3.38492  Sterimol/B3: 3.63699
  Sterimol/B4: 8.03277  Sterimol/L: 17.4735 
 
 Surface and Volume Properties
  Accessible surface: 569.517  Positive charged surface: 370.395  Negative charged surface: 199.122  Volume: 304
  Hydrophobic surface: 498.848  Hydrophilic surface: 70.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.