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PUBCHEM-ZINC03741061

 MMsINC code: MMs03066703
Type: Ionized
Formula: C22H27N4+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1nc3c(n1C)cccc3)c(ccc2)CC
InChI:   InChI=1/C22H26N4/c1-3-15-9-8-11-16-17(10-6-7-14-23)21(25-20(15)16)22-24-18-12-4-5-13-19(18)26(22)2/h4-5,8-9,11-13,25H,3,6-7,10,14,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.486 g/mol  logS: -5.42418  SlogP: 4.20774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100725  Sterimol/B1: 2.26072  Sterimol/B2: 4.97821  Sterimol/B3: 6.00433
  Sterimol/B4: 7.19043  Sterimol/L: 14.1986 
 
 Surface and Volume Properties
  Accessible surface: 650.343  Positive charged surface: 464.521  Negative charged surface: 181.169  Volume: 369.25
  Hydrophobic surface: 533.344  Hydrophilic surface: 116.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03066702
PUBCHEM-ZINC03741061