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ENAMINE-ZINC03363269

 MMsINC code: MMs01397117
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4478 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: 0.171345  Sterimol/B1: 2.24418  Sterimol/B2: 2.65416  Sterimol/B3: 4.77371
  Sterimol/B4: 7.55198  Sterimol/L: 13.2436 
 
 Surface and Volume Properties
  Accessible surface: 501.389  Positive charged surface: 329.756  Negative charged surface: 171.633  Volume: 284
  Hydrophobic surface: 443.157  Hydrophilic surface: 58.232
 
 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


MMs01397118
ENAMINE-ZINC03363269