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ASINEX-ZINC00783310

 MMsINC code: MMs00162309
Type: Neutral
Formula: C16H29N5+2
SMILES:   [NH+]1(CCN(CC1)c1cc(N2CC[NH+](CC2)C)ccc1N)C
InChI:   InChI=1/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.443 g/mol  logS: -1.00526  SlogP: -2.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663095  Sterimol/B1: 2.32893  Sterimol/B2: 2.72215  Sterimol/B3: 4.47024
  Sterimol/B4: 7.68647  Sterimol/L: 16.2295 
 
 Surface and Volume Properties
  Accessible surface: 560.348  Positive charged surface: 516.715  Negative charged surface: 43.6337  Volume: 315.25
  Hydrophobic surface: 408.694  Hydrophilic surface: 151.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00162310
ASINEX-ZINC00783310