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OTAVA-ZINC05511000

 MMsINC code: MMs02599001
Type: Neutral
Formula: C20H22N4O2
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C20H22N4O2/c1-23(2)14-7-5-13(6-8-14)22-19-16-11-15(24(3)4)9-10-18(16)21-12-17(19)20(25)26/h5-12H,1-4H3,(H,21,22)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.41796  SlogP: 3.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145741  Sterimol/B1: 3.75741  Sterimol/B2: 4.06189  Sterimol/B3: 4.30951
  Sterimol/B4: 8.98659  Sterimol/L: 14.6403 
 
 Surface and Volume Properties
  Accessible surface: 609.495  Positive charged surface: 480.196  Negative charged surface: 126.798  Volume: 344.5
  Hydrophobic surface: 494.09  Hydrophilic surface: 115.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02599002
OTAVA-ZINC05511000