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PUBCHEM-ZINC06103912

 MMsINC code: MMs03543992
Type: Neutral
Formula: C22H25N4O2+
SMILES:   O1CCCC1CN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H24N4O2/c27-22(16-5-2-1-3-6-16)23-17-8-9-20-19(13-17)24-21-15-25(10-11-26(20)21)14-18-7-4-12-28-18/h1-3,5-6,8-9,13,18H,4,7,10-12,14-15H2,(H,23,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -4.19132  SlogP: 3.2351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153036  Sterimol/B1: 2.89142  Sterimol/B2: 3.2975  Sterimol/B3: 3.65116
  Sterimol/B4: 6.44344  Sterimol/L: 20.9256 
 
 Surface and Volume Properties
  Accessible surface: 665.656  Positive charged surface: 489.698  Negative charged surface: 175.958  Volume: 369.375
  Hydrophobic surface: 566.195  Hydrophilic surface: 99.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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: no related molecules available.