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PUBCHEM-ZINC00419820

 MMsINC code: MMs02680444
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(Nc1ncc(cc1)C)C(Cc1ccc(N(C)C)cc1)C#N
InChI:   InChI=1/C18H20N4O/c1-13-4-9-17(20-12-13)21-18(23)15(11-19)10-14-5-7-16(8-6-14)22(2)3/h4-9,12,15H,10H2,1-3H3,(H,20,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -2.69119  SlogP: 2.77697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392365  Sterimol/B1: 2.97979  Sterimol/B2: 3.45264  Sterimol/B3: 4.15692
  Sterimol/B4: 4.89724  Sterimol/L: 19.4701 
 
 Surface and Volume Properties
  Accessible surface: 595.793  Positive charged surface: 410.403  Negative charged surface: 185.39  Volume: 312.625
  Hydrophobic surface: 489.049  Hydrophilic surface: 106.744
 
 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: no related molecules available.