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PUBCHEM-ZINC02016833

MMsINC code: MMs02852728

Type: Ionized
Formula: C14H19N2+
SMILES:   [NH+]1(CCCC1c1c2c([nH]c1)c(ccc2)C)C
InChI:   InChI=1/C14H18N2/c1-10-5-3-6-11-12(9-15-14(10)11)13-7-4-8-16(13)2/h3,5-6,9,13,15H,4,7-8H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=25.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.23469  SlogP: 1.92142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127633  Sterimol/B1: 3.04581  Sterimol/B2: 3.88737  Sterimol/B3: 4.2545
  Sterimol/B4: 5.70098  Sterimol/L: 12.8044 
 
 Surface and Volume Properties
  Accessible surface: 453.253  Positive charged surface: 334.096  Negative charged surface: 115.336  Volume: 236
  Hydrophobic surface: 385.79  Hydrophilic surface: 67.463
 
 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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MMs02852727
PUBCHEM-ZINC02016833