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PUBCHEM-ZINC03688270

 MMsINC code: MMs03042621
Type: Ionized
Formula: C24H34N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(N(CC)CC)cc1)cc(cc2C)C
InChI:   InChI=1/C24H33N3/c1-5-27(6-2)20-12-10-19(11-13-20)24-21(9-7-8-14-25)23-18(4)15-17(3)16-22(23)26-24/h10-13,15-16,26H,5-9,14,25H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.557 g/mol  logS: -5.70517  SlogP: 4.86251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962959  Sterimol/B1: 2.38145  Sterimol/B2: 2.88523  Sterimol/B3: 6.1264
  Sterimol/B4: 9.95978  Sterimol/L: 16.9611 
 
 Surface and Volume Properties
  Accessible surface: 711.4  Positive charged surface: 531.652  Negative charged surface: 175.025  Volume: 408.625
  Hydrophobic surface: 555.545  Hydrophilic surface: 155.855
 
 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:


MMs03042620
PUBCHEM-ZINC03688270