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AURORAFEINCHEMIE-ZINC06517559

 MMsINC code: MMs00476992
Type: Neutral
Formula: C19H27N2+
SMILES:   [NH2+](C(C)c1ccccc1)Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H26N2/c1-4-21(5-2)19-13-11-17(12-14-19)15-20-16(3)18-9-7-6-8-10-18/h6-14,16,20H,4-5,15H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.439 g/mol  logS: -3.77793  SlogP: 3.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112442  Sterimol/B1: 2.61043  Sterimol/B2: 2.82031  Sterimol/B3: 5.81427
  Sterimol/B4: 6.09735  Sterimol/L: 15.8685 
 
 Surface and Volume Properties
  Accessible surface: 598.179  Positive charged surface: 407.362  Negative charged surface: 190.818  Volume: 324.375
  Hydrophobic surface: 507.271  Hydrophilic surface: 90.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00476993
AURORAFEINCHEMIE-ZINC06517559