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PUBCHEM-ZINC03688235

 MMsINC code: MMs03042593
Type: Ionized
Formula: C21H27N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(cc1)C)cc(cc2C)C
InChI:   InChI=1/C21H26N2/c1-14-7-9-17(10-8-14)21-18(6-4-5-11-22)20-16(3)12-15(2)13-19(20)23-21/h7-10,12-13,23H,4-6,11,22H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.461 g/mol  logS: -5.59726  SlogP: 4.32473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912894  Sterimol/B1: 2.57636  Sterimol/B2: 3.61254  Sterimol/B3: 3.67945
  Sterimol/B4: 10.2626  Sterimol/L: 15.6383 
 
 Surface and Volume Properties
  Accessible surface: 621.048  Positive charged surface: 443.826  Negative charged surface: 172.486  Volume: 343.25
  Hydrophobic surface: 519.47  Hydrophilic surface: 101.578
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042592
PUBCHEM-ZINC03688235