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PUBCHEM-ZINC05846749

 MMsINC code: MMs03414119
Type: Neutral
Formula: C19H28N4O2
SMILES:   O(CC(NCCN(CC)COc1ncccc1)CC)c1ncccc1
InChI:   InChI=1/C19H28N4O2/c1-3-17(15-24-18-9-5-7-11-21-18)20-13-14-23(4-2)16-25-19-10-6-8-12-22-19/h5-12,17,20H,3-4,13-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -1.61274  SlogP: 2.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105063  Sterimol/B1: 2.20429  Sterimol/B2: 4.22898  Sterimol/B3: 6.47483
  Sterimol/B4: 7.15707  Sterimol/L: 19.2928 
 
 Surface and Volume Properties
  Accessible surface: 672.726  Positive charged surface: 503.05  Negative charged surface: 169.676  Volume: 358.875
  Hydrophobic surface: 586.638  Hydrophilic surface: 86.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03414120
PUBCHEM-ZINC05846749