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CHEMBLOCK-ZINC02538759

 MMsINC code: MMs00532842
Type: Neutral
Formula: C13H23N3+2
SMILES:   [NH3+]C(C)c1ccc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C13H21N3/c1-11(14)12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6,11H,7-10,14H2,1-2H3/p+2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.30237  SlogP: -0.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728004  Sterimol/B1: 2.68527  Sterimol/B2: 3.55169  Sterimol/B3: 3.86404
  Sterimol/B4: 4.50974  Sterimol/L: 15.2553 
 
 Surface and Volume Properties
  Accessible surface: 475.663  Positive charged surface: 407.585  Negative charged surface: 68.0781  Volume: 248.125
  Hydrophobic surface: 336.499  Hydrophilic surface: 139.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00532843
CHEMBLOCK-ZINC02538759