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PUBCHEM-ZINC06713694

 MMsINC code: MMs03847630
Type: Ionized
Formula: C22H26N3+
SMILES:   [NH+]1(CCNCC1)C(c1cc2c(cc1)cccc2)c1ncc(cc1)CC
InChI:   InChI=1/C22H25N3/c1-2-17-7-10-21(24-16-17)22(25-13-11-23-12-14-25)20-9-8-18-5-3-4-6-19(18)15-20/h3-10,15-16,22-23H,2,11-14H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.471 g/mol  logS: -4.36397  SlogP: 2.47017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149437  Sterimol/B1: 2.19984  Sterimol/B2: 3.31575  Sterimol/B3: 4.5789
  Sterimol/B4: 10.3544  Sterimol/L: 15.1764 
 
 Surface and Volume Properties
  Accessible surface: 626.173  Positive charged surface: 442.801  Negative charged surface: 171.697  Volume: 357.125
  Hydrophobic surface: 560.643  Hydrophilic surface: 65.53
 
 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:


MMs03847629
PUBCHEM-ZINC06713694