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CHEMBRIDGE-ZINC02433190

 MMsINC code: MMs00709022
Type: Neutral
Formula: C18H22N6O2
SMILES:   O=C1NC(=O)N(c2nc([nH]c12)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C18H22N6O2/c1-22-16-15(17(25)21-18(22)26)19-14(20-16)12-24-9-7-23(8-10-24)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,20)(H,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.414 g/mol  logS: -2.41821  SlogP: 1.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891231  Sterimol/B1: 2.42979  Sterimol/B2: 4.57047  Sterimol/B3: 5.62117
  Sterimol/B4: 5.66091  Sterimol/L: 17.0794 
 
 Surface and Volume Properties
  Accessible surface: 614.261  Positive charged surface: 449.304  Negative charged surface: 164.957  Volume: 331.625
  Hydrophobic surface: 432.723  Hydrophilic surface: 181.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00709023
CHEMBRIDGE-ZINC02433190