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PUBCHEM-ZINC03688719

 MMsINC code: MMs03042701
Type: Ionized
Formula: C26H37N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C26H36N2/c1-25(2,3)19-12-10-18(11-13-19)24-21(9-7-8-16-27)22-17-20(26(4,5)6)14-15-23(22)28-24/h10-15,17,28H,7-9,16,27H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.596 g/mol  logS: -8.21466  SlogP: 5.99447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628014  Sterimol/B1: 2.79212  Sterimol/B2: 3.30124  Sterimol/B3: 4.56641
  Sterimol/B4: 9.9799  Sterimol/L: 18.7787 
 
 Surface and Volume Properties
  Accessible surface: 745.402  Positive charged surface: 554.668  Negative charged surface: 186.095  Volume: 430.875
  Hydrophobic surface: 552.586  Hydrophilic surface: 192.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042700
PUBCHEM-ZINC03688719