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ASINEX-ZINC04386058

 MMsINC code: MMs00330737
Type: Ionized
Formula: C15H22N3+
SMILES:   [NH+]1(CCCCC1C)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C15H21N3/c1-12-7-5-6-10-18(12)11-15-16-13-8-3-4-9-14(13)17(15)2/h3-4,8-9,12H,5-7,10-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.362 g/mol  logS: -2.45883  SlogP: 2.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142074  Sterimol/B1: 2.43974  Sterimol/B2: 4.54422  Sterimol/B3: 4.80842
  Sterimol/B4: 6.00101  Sterimol/L: 14.1384 
 
 Surface and Volume Properties
  Accessible surface: 489.365  Positive charged surface: 366.863  Negative charged surface: 122.502  Volume: 265
  Hydrophobic surface: 452.918  Hydrophilic surface: 36.447
 
 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:


MMs00330735
ASINEX-ZINC04386058