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NCID-ZINC01721033

 MMsINC code: MMs02345923
Type: Neutral
Formula: C17H20N+
SMILES:   [NH3+]C(C1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C17H19N/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-5,7-9,11,16-17H,6,10,12,18H2/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -3.94365  SlogP: 3.18517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133301  Sterimol/B1: 3.07027  Sterimol/B2: 4.18845  Sterimol/B3: 4.68668
  Sterimol/B4: 4.9505  Sterimol/L: 14.339 
 
 Surface and Volume Properties
  Accessible surface: 477.815  Positive charged surface: 317.584  Negative charged surface: 160.23  Volume: 263.125
  Hydrophobic surface: 430.466  Hydrophilic surface: 47.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02345924
NCID-ZINC01721033