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ENAMINE-ZINC05517844

 MMsINC code: MMs01619545
Type: Neutral
Formula: C17H24N+
SMILES:   [NH2+]1C(Cc2c(cccc2)C1CC(C)=C)CC(C)=C
InChI:   InChI=1/C17H23N/c1-12(2)9-15-11-14-7-5-6-8-16(14)17(18-15)10-13(3)4/h5-8,15,17-18H,1,3,9-11H2,2,4H3/p+1/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.386 g/mol  logS: -3.32886  SlogP: 3.24367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105122  Sterimol/B1: 2.78592  Sterimol/B2: 4.07242  Sterimol/B3: 5.1329
  Sterimol/B4: 5.88457  Sterimol/L: 13.3048 
 
 Surface and Volume Properties
  Accessible surface: 508.498  Positive charged surface: 332.987  Negative charged surface: 175.511  Volume: 281.75
  Hydrophobic surface: 428.981  Hydrophilic surface: 79.517
 
 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


MMs01619546
ENAMINE-ZINC05517844