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PUBCHEM-ZINC03688730

 MMsINC code: MMs03042715
Type: Ionized
Formula: C23H31N2O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O/c1-23(2,3)17-11-12-21-20(15-17)19(10-5-6-13-24)22(25-21)16-8-7-9-18(14-16)26-4/h7-9,11-12,14-15,25H,5-6,10,13,24H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -6.24546  SlogP: 4.70557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916739  Sterimol/B1: 4.1334  Sterimol/B2: 4.31572  Sterimol/B3: 4.34678
  Sterimol/B4: 8.22451  Sterimol/L: 17.3546 
 
 Surface and Volume Properties
  Accessible surface: 688.625  Positive charged surface: 523.013  Negative charged surface: 160.671  Volume: 383.5
  Hydrophobic surface: 532.25  Hydrophilic surface: 156.375
 
 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:


MMs03042714
PUBCHEM-ZINC03688730