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ENAMINE-ZINC03315237

 MMsINC code: MMs01366487
Type: Neutral
Formula: C17H26N+
SMILES:   [NH2+](C(C)c1ccccc1)C1(CCCCC1)CC=C
InChI:   InChI=1/C17H25N/c1-3-12-17(13-8-5-9-14-17)18-15(2)16-10-6-4-7-11-16/h3-4,6-7,10-11,15,18H,1,5,8-9,12-14H2,2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.59094  SlogP: 3.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226277  Sterimol/B1: 2.2099  Sterimol/B2: 2.78007  Sterimol/B3: 4.5869
  Sterimol/B4: 8.16512  Sterimol/L: 13.5482 
 
 Surface and Volume Properties
  Accessible surface: 492.794  Positive charged surface: 338.568  Negative charged surface: 154.226  Volume: 286
  Hydrophobic surface: 427.905  Hydrophilic surface: 64.889
 
 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


MMs01366488
ENAMINE-ZINC03315237