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PUBCHEM-ZINC02601653

 MMsINC code: MMs02905731
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(cc1)C(C)C)N1CCCC1
InChI:   InChI=1/C18H20N4O/c1-12(2)13-5-7-14(8-6-13)16-15(11-19)17(23)21-18(20-16)22-9-3-4-10-22/h5-8,12H,3-4,9-10H2,1-2H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -4.91223  SlogP: 2.62628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444006  Sterimol/B1: 2.25229  Sterimol/B2: 2.96576  Sterimol/B3: 4.39227
  Sterimol/B4: 7.68444  Sterimol/L: 16.8147 
 
 Surface and Volume Properties
  Accessible surface: 575.955  Positive charged surface: 389.357  Negative charged surface: 186.598  Volume: 306.75
  Hydrophobic surface: 385.742  Hydrophilic surface: 190.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.