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AURORAFEINCHEMIE-ZINC04072590

 MMsINC code: MMs00466051
Type: Neutral
Formula: C17H20N+
SMILES:   [NH3+]C(C(CC=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19N/c1-2-9-16(14-10-5-3-6-11-14)17(18)15-12-7-4-8-13-15/h2-8,10-13,16-17H,1,9,18H2/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.354 g/mol  logS: -3.73439  SlogP: 3.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17757  Sterimol/B1: 2.37157  Sterimol/B2: 3.40145  Sterimol/B3: 3.76832
  Sterimol/B4: 8.04667  Sterimol/L: 14.429 
 
 Surface and Volume Properties
  Accessible surface: 498.883  Positive charged surface: 314.228  Negative charged surface: 184.655  Volume: 271.5
  Hydrophobic surface: 405.724  Hydrophilic surface: 93.159
 
 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


MMs00466052
AURORAFEINCHEMIE-ZINC04072590