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PUBCHEM-ZINC01841001

 MMsINC code: MMs02821559
Type: Neutral
Formula: C14H20N4O2
SMILES:   O(C(=O)c1cc2ncn(c2nc1)CCN(CC)CC)C
InChI:   InChI=1/C14H20N4O2/c1-4-17(5-2)6-7-18-10-16-12-8-11(14(19)20-3)9-15-13(12)18/h8-10H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -2.61155  SlogP: 1.8261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417194  Sterimol/B1: 2.3111  Sterimol/B2: 2.69809  Sterimol/B3: 4.09011
  Sterimol/B4: 7.79472  Sterimol/L: 16.7636 
 
 Surface and Volume Properties
  Accessible surface: 538.343  Positive charged surface: 425.802  Negative charged surface: 112.541  Volume: 275.75
  Hydrophobic surface: 419.767  Hydrophilic surface: 118.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02821560
PUBCHEM-ZINC01841001