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CHEMDIV-ZINC06721288

 MMsINC code: MMs01000818
Type: Neutral
Formula: C23H30N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCCC)Cc1cc2[nH+]c([nH]c2cc1)CCCC
InChI:   InChI=1/C23H28N4/c1-3-5-7-22-24-18-11-9-16(14-20(18)26-22)13-17-10-12-19-21(15-17)27-23(25-19)8-6-4-2/h9-12,14-15H,3-8,13H2,1-2H3,(H,24,26)(H,25,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.521 g/mol  logS: -6.74088  SlogP: 4.55331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518179  Sterimol/B1: 2.94583  Sterimol/B2: 4.39561  Sterimol/B3: 5.44483
  Sterimol/B4: 6.26692  Sterimol/L: 23.9684 
 
 Surface and Volume Properties
  Accessible surface: 736.92  Positive charged surface: 562.792  Negative charged surface: 174.128  Volume: 386.125
  Hydrophobic surface: 552.784  Hydrophilic surface: 184.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs01000819
CHEMDIV-ZINC06721288