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PUBCHEM-ZINC05883496

 MMsINC code: MMs03427441
Type: Neutral
Formula: C14H23N5O
SMILES:   O=C1N=CNc2n(cnc12)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H23N5O/c1-4-18(5-2)8-6-7-11(3)19-10-17-12-13(19)15-9-16-14(12)20/h9-11H,4-8H2,1-3H3,(H,15,16,20)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -2.3332  SlogP: 2.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913068  Sterimol/B1: 2.15874  Sterimol/B2: 3.61922  Sterimol/B3: 4.28838
  Sterimol/B4: 6.87213  Sterimol/L: 16.062 
 
 Surface and Volume Properties
  Accessible surface: 544.765  Positive charged surface: 394.272  Negative charged surface: 150.493  Volume: 285.125
  Hydrophobic surface: 338.336  Hydrophilic surface: 206.429
 
 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


MMs03427442
PUBCHEM-ZINC05883496