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PUBCHEM-ZINC03688237

 MMsINC code: MMs03042595
Type: Ionized
Formula: C26H29N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccccc1-c1ccccc1)cc(cc2C)C
InChI:   InChI=1/C26H28N2/c1-18-16-19(2)25-23(14-8-9-15-27)26(28-24(25)17-18)22-13-7-6-12-21(22)20-10-4-3-5-11-20/h3-7,10-13,16-17,28H,8-9,14-15,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.532 g/mol  logS: -7.54972  SlogP: 5.68331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356506  Sterimol/B1: 4.51516  Sterimol/B2: 4.89246  Sterimol/B3: 6.68937
  Sterimol/B4: 7.12416  Sterimol/L: 14.6696 
 
 Surface and Volume Properties
  Accessible surface: 687.025  Positive charged surface: 467.417  Negative charged surface: 214.88  Volume: 404
  Hydrophobic surface: 590.071  Hydrophilic surface: 96.954
 
 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:


MMs03042594
PUBCHEM-ZINC03688237