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CHEMDIV-ZINC06809306

 MMsINC code: MMs01036820
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN1CC(CC(C1)C)C
InChI:   InChI=1/C20H26N4O/c1-14-10-15(2)12-23(11-14)8-5-9-24-13-21-18-16-6-3-4-7-17(16)22-19(18)20(24)25/h3-4,6-7,13-15,22H,5,8-12H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -3.68191  SlogP: 3.6515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650848  Sterimol/B1: 2.28975  Sterimol/B2: 3.34655  Sterimol/B3: 4.86113
  Sterimol/B4: 6.59968  Sterimol/L: 19.3009 
 
 Surface and Volume Properties
  Accessible surface: 614.858  Positive charged surface: 439.89  Negative charged surface: 169.977  Volume: 342.875
  Hydrophobic surface: 477.963  Hydrophilic surface: 136.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01036821
CHEMDIV-ZINC06809306