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PUBCHEM-ZINC06548699

 MMsINC code: MMs03791785
Type: Ionized
Formula: C26H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1ccc(cc1)-c1ccccc1)c1cc2c(nc1)cccc2
InChI:   InChI=1/C26H25N3/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)26(29-16-14-27-15-17-29)24-18-23-8-4-5-9-25(23)28-19-24/h1-13,18-19,26-27H,14-17H2/p+1/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.515 g/mol  logS: -5.93054  SlogP: 3.5748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950141  Sterimol/B1: 3.87331  Sterimol/B2: 4.10151  Sterimol/B3: 5.32201
  Sterimol/B4: 8.27044  Sterimol/L: 16.9039 
 
 Surface and Volume Properties
  Accessible surface: 685.833  Positive charged surface: 445.859  Negative charged surface: 230.123  Volume: 404
  Hydrophobic surface: 622.956  Hydrophilic surface: 62.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03791784
PUBCHEM-ZINC06548699