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PUBCHEM-ZINC05689890

 MMsINC code: MMs03349704
Type: Neutral
Formula: C22H27N4O+
SMILES:   O=C(Nc1cc2[nH]c3[n+](CCN(C3)C(C)c3ccccc3)c2cc1)C(C)C
InChI:   InChI=1/C22H26N4O/c1-15(2)22(27)23-18-9-10-20-19(13-18)24-21-14-25(11-12-26(20)21)16(3)17-7-5-4-6-8-17/h4-10,13,15-16H,11-12,14H2,1-3H3,(H,23,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.23441  SlogP: 4.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390797  Sterimol/B1: 3.11382  Sterimol/B2: 3.66478  Sterimol/B3: 3.94985
  Sterimol/B4: 7.24639  Sterimol/L: 18.1384 
 
 Surface and Volume Properties
  Accessible surface: 652.194  Positive charged surface: 458.335  Negative charged surface: 193.859  Volume: 371.625
  Hydrophobic surface: 504.281  Hydrophilic surface: 147.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.