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NCID-ZINC01577360

 MMsINC code: MMs02235619
Type: Neutral
Formula: C14H23N5
SMILES:   n1cnc2n(ncc2c1NCC(CCCC)CC)C
InChI:   InChI=1/C14H23N5/c1-4-6-7-11(5-2)8-15-13-12-9-18-19(3)14(12)17-10-16-13/h9-11H,4-8H2,1-3H3,(H,15,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -4.12832  SlogP: 3.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532121  Sterimol/B1: 2.26166  Sterimol/B2: 2.55629  Sterimol/B3: 4.15806
  Sterimol/B4: 8.4111  Sterimol/L: 16.4487 
 
 Surface and Volume Properties
  Accessible surface: 552.864  Positive charged surface: 448.159  Negative charged surface: 99.2983  Volume: 277.875
  Hydrophobic surface: 420.66  Hydrophilic surface: 132.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.