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NCID-ZINC01689839

 MMsINC code: MMs02322245
Type: Neutral
Formula: C22H31N3+2
SMILES:   [nH+]1c2c(ccc3c2cccc3)c(NC(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C22H29N3/c1-4-25(5-2)16-8-9-17(3)24-21-14-15-23-22-19-11-7-6-10-18(19)12-13-20(21)22/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3,(H,23,24)/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.511 g/mol  logS: -4.88204  SlogP: 3.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108109  Sterimol/B1: 2.2995  Sterimol/B2: 4.23635  Sterimol/B3: 6.67388
  Sterimol/B4: 6.83906  Sterimol/L: 17.249 
 
 Surface and Volume Properties
  Accessible surface: 659.938  Positive charged surface: 469.897  Negative charged surface: 174.358  Volume: 372.25
  Hydrophobic surface: 540.607  Hydrophilic surface: 119.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02322247
NCID-ZINC01689839


MMs02322246
NCID-ZINC01689839