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PUBCHEM-ZINC04715672

 MMsINC code: MMs03162492
Type: Ionized
Formula: C23H34NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH2+]CCc1ccccc1)C(C)(C)C
InChI:   InChI=1/C23H33NO/c1-22(2,3)19-14-18(15-20(21(19)25)23(4,5)6)16-24-13-12-17-10-8-7-9-11-17/h7-11,14-15,24-25H,12-13,16H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.531 g/mol  logS: -5.98067  SlogP: 4.55967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568641  Sterimol/B1: 2.41589  Sterimol/B2: 3.28519  Sterimol/B3: 3.85969
  Sterimol/B4: 10.0959  Sterimol/L: 17.6101 
 
 Surface and Volume Properties
  Accessible surface: 679.251  Positive charged surface: 476.225  Negative charged surface: 203.026  Volume: 387.625
  Hydrophobic surface: 551.063  Hydrophilic surface: 128.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03162491
PUBCHEM-ZINC04715672