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ASINEX-ZINC04968835

 MMsINC code: MMs00417909
Type: Neutral
Formula: C14H21N5O
SMILES:   O=C(N1CCCC1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C14H21N5O/c20-13(18-6-1-2-7-18)12-17-8-10-19(11-9-17)14-15-4-3-5-16-14/h3-5H,1-2,6-12H2

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Potential Energy
Epot(MMFF94)=103.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.356 g/mol  logS: -1.48258  SlogP: 0.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398468  Sterimol/B1: 3.14999  Sterimol/B2: 3.20879  Sterimol/B3: 3.36974
  Sterimol/B4: 4.64136  Sterimol/L: 17.245 
 
 Surface and Volume Properties
  Accessible surface: 527.666  Positive charged surface: 454.731  Negative charged surface: 72.935  Volume: 274.875
  Hydrophobic surface: 464.351  Hydrophilic surface: 63.315
 
 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


MMs00417910
ASINEX-ZINC04968835