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NCID-ZINC01848489

 MMsINC code: MMs02371373
Type: Neutral
Formula: C18H24N+
SMILES:   [NH3+]C(C(C)C)CC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23N/c1-14(2)18(19)13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13,19H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -3.66186  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17975  Sterimol/B1: 2.10569  Sterimol/B2: 3.23338  Sterimol/B3: 4.23954
  Sterimol/B4: 9.0823  Sterimol/L: 13.5607 
 
 Surface and Volume Properties
  Accessible surface: 527.209  Positive charged surface: 347.14  Negative charged surface: 180.068  Volume: 292
  Hydrophobic surface: 458.021  Hydrophilic surface: 69.188
 
 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


MMs02371374
NCID-ZINC01848489