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ASINEX-ZINC00140566

 MMsINC code: MMs00081620
Type: Tautomer
Formula: C16H28N2+2
SMILES:   [NH2+]1C(CC([NH2+]Cc2ccccc2)CC1(C)C)(C)C
InChI:   InChI=1/C16H26N2/c1-15(2)10-14(11-16(3,4)18-15)17-12-13-8-6-5-7-9-13/h5-9,14,17-18H,10-12H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.70476  SlogP: 1.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120131  Sterimol/B1: 2.09916  Sterimol/B2: 3.52191  Sterimol/B3: 5.48882
  Sterimol/B4: 6.10442  Sterimol/L: 14.5007 
 
 Surface and Volume Properties
  Accessible surface: 518.82  Positive charged surface: 370.13  Negative charged surface: 148.69  Volume: 286.75
  Hydrophobic surface: 421.803  Hydrophilic surface: 97.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00081619
ASINEX-ZINC00140566