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CHEMDIV-ZINC02929173

 MMsINC code: MMs00893310
Type: Neutral
Formula: C16H19N2+
SMILES:   [NH2+]1Cc2c(NCC1Cc1ccccc1)cccc2
InChI:   InChI=1/C16H18N2/c1-2-6-13(7-3-1)10-15-12-18-16-9-5-4-8-14(16)11-17-15/h1-9,15,17-18H,10-12H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -2.87566  SlogP: 2.05317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869919  Sterimol/B1: 3.35946  Sterimol/B2: 3.41288  Sterimol/B3: 4.15608
  Sterimol/B4: 5.36479  Sterimol/L: 15.1041 
 
 Surface and Volume Properties
  Accessible surface: 484.736  Positive charged surface: 327.871  Negative charged surface: 156.864  Volume: 256.875
  Hydrophobic surface: 431.377  Hydrophilic surface: 53.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00893311
CHEMDIV-ZINC02929173