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CHEMDIV-ZINC06809302

 MMsINC code: MMs01036812
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN(CCCC)CC
InChI:   InChI=1/C19H26N4O/c1-3-5-11-22(4-2)12-8-13-23-14-20-17-15-9-6-7-10-16(15)21-18(17)19(23)24/h6-7,9-10,14,21H,3-5,8,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.89563  SlogP: 3.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593037  Sterimol/B1: 2.49523  Sterimol/B2: 2.8979  Sterimol/B3: 4.78931
  Sterimol/B4: 8.56362  Sterimol/L: 17.8003 
 
 Surface and Volume Properties
  Accessible surface: 639.502  Positive charged surface: 449.281  Negative charged surface: 185  Volume: 340
  Hydrophobic surface: 493.545  Hydrophilic surface: 145.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01036813
CHEMDIV-ZINC06809302