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PUBCHEM-ZINC03705472

 MMsINC code: MMs03051286
Type: Ionized
Formula: C18H24NO+
SMILES:   O(Cc1ccccc1)c1ccc(cc1C(C)C)C([NH3+])C
InChI:   InChI=1/C18H23NO/c1-13(2)17-11-16(14(3)19)9-10-18(17)20-12-15-7-5-4-6-8-15/h4-11,13-14H,12,19H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -4.36181  SlogP: 4.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101844  Sterimol/B1: 2.37188  Sterimol/B2: 2.49153  Sterimol/B3: 5.22547
  Sterimol/B4: 6.99716  Sterimol/L: 16.4013 
 
 Surface and Volume Properties
  Accessible surface: 569.074  Positive charged surface: 400.381  Negative charged surface: 168.694  Volume: 299.75
  Hydrophobic surface: 446.717  Hydrophilic surface: 122.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03051285
PUBCHEM-ZINC03705472