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KEYORGANICS-ZINC01407042

 MMsINC code: MMs02109696
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(cc1)C=1NC(=O)c2cc(N3CCN(CC3)C)ccc2N=1
InChI:   InChI=1/C20H22N4O2/c1-23-9-11-24(12-10-23)15-5-8-18-17(13-15)20(25)22-19(21-18)14-3-6-16(26-2)7-4-14/h3-8,13H,9-12H2,1-2H3,(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.98387  SlogP: 2.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112474  Sterimol/B1: 2.649  Sterimol/B2: 3.39032  Sterimol/B3: 4.37553
  Sterimol/B4: 4.4951  Sterimol/L: 21.3184 
 
 Surface and Volume Properties
  Accessible surface: 605.137  Positive charged surface: 456.368  Negative charged surface: 148.769  Volume: 337.75
  Hydrophobic surface: 504.978  Hydrophilic surface: 100.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02109697
KEYORGANICS-ZINC01407042