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ACDBLOCKS-ZINC01322338

 MMsINC code: MMs00000281
Type: Neutral
Formula: C18H28N+
SMILES:   [NH2+]1C(c2c(cccc2)C(CC12CCCCC2)(C)C)C
InChI:   InChI=1/C18H27N/c1-14-15-9-5-6-10-16(15)17(2,3)13-18(19-14)11-7-4-8-12-18/h5-6,9-10,14,19H,4,7-8,11-13H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.429 g/mol  logS: -4.31542  SlogP: 3.7907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194114  Sterimol/B1: 2.30399  Sterimol/B2: 2.76209  Sterimol/B3: 4.71205
  Sterimol/B4: 7.03956  Sterimol/L: 13.5569 
 
 Surface and Volume Properties
  Accessible surface: 484.316  Positive charged surface: 351.698  Negative charged surface: 132.618  Volume: 294.5
  Hydrophobic surface: 429.195  Hydrophilic surface: 55.121
 
 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


MMs00000282
ACDBLOCKS-ZINC01322338