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PUBCHEM-ZINC05073883

 MMsINC code: MMs03197459
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccccc1C(C)(C)C
InChI:   InChI=1/C21H29NO2/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4/h5-13,16,18,22-23H,14-15H2,1-4H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.77651  SlogP: 3.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546849  Sterimol/B1: 2.32252  Sterimol/B2: 3.61908  Sterimol/B3: 5.05201
  Sterimol/B4: 6.65171  Sterimol/L: 18.0224 
 
 Surface and Volume Properties
  Accessible surface: 639.126  Positive charged surface: 424.163  Negative charged surface: 214.962  Volume: 360.25
  Hydrophobic surface: 535.959  Hydrophilic surface: 103.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03197458
PUBCHEM-ZINC05073883