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CHEMDIV-ZINC06917768

 MMsINC code: MMs01061994
Type: Ionized
Formula: C14H24N5O+
SMILES:   O=C(N1CC[NH+](CC1)C)CN1CCCn2nc(cc12)C
InChI:   InChI=1/C14H23N5O/c1-12-10-13-18(4-3-5-19(13)15-12)11-14(20)17-8-6-16(2)7-9-17/h10H,3-9,11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=73.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.38 g/mol  logS: -0.70652  SlogP: -0.97508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873556  Sterimol/B1: 2.0699  Sterimol/B2: 3.60367  Sterimol/B3: 3.63407
  Sterimol/B4: 8.34972  Sterimol/L: 14.6433 
 
 Surface and Volume Properties
  Accessible surface: 532.268  Positive charged surface: 449.141  Negative charged surface: 83.1266  Volume: 285.5
  Hydrophobic surface: 434.55  Hydrophilic surface: 97.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01061993
CHEMDIV-ZINC06917768