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ASINEX-ZINC04540755

 MMsINC code: MMs00350757
Type: Ionized
Formula: C13H22N3+
SMILES:   [NH2+](CC1CCC=CC1)CCCn1ccnc1
InChI:   InChI=1/C13H21N3/c1-2-5-13(6-3-1)11-14-7-4-9-16-10-8-15-12-16/h1-2,8,10,12-14H,3-7,9,11H2/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=10.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.34 g/mol  logS: -0.83748  SlogP: 1.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479097  Sterimol/B1: 3.13762  Sterimol/B2: 3.18394  Sterimol/B3: 3.28186
  Sterimol/B4: 4.80177  Sterimol/L: 16.2638 
 
 Surface and Volume Properties
  Accessible surface: 499.437  Positive charged surface: 403.65  Negative charged surface: 95.7868  Volume: 244.625
  Hydrophobic surface: 397.766  Hydrophilic surface: 101.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00350755
ASINEX-ZINC04540755