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CHEMBRIDGE-ZINC04741697

 MMsINC code: MMs00782252
Type: Neutral
Formula: C20H24N4O2
SMILES:   O1c2cc(ccc2OC1)CNc1nc2c(n1CCCN(C)C)cccc2
InChI:   InChI=1/C20H24N4O2/c1-23(2)10-5-11-24-17-7-4-3-6-16(17)22-20(24)21-13-15-8-9-18-19(12-15)26-14-25-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.91945  SlogP: 3.8616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854536  Sterimol/B1: 2.5653  Sterimol/B2: 3.46626  Sterimol/B3: 4.80056
  Sterimol/B4: 10.2691  Sterimol/L: 16.8083 
 
 Surface and Volume Properties
  Accessible surface: 650.556  Positive charged surface: 485.024  Negative charged surface: 165.532  Volume: 352.375
  Hydrophobic surface: 553.645  Hydrophilic surface: 96.911
 
 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


MMs00782253
CHEMBRIDGE-ZINC04741697