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NCID-ZINC01621250

 MMsINC code: MMs02269199
Type: Neutral
Formula: C16H24N3+
SMILES:   [NH+](CCCNc1c2c(ccc1)ccnc2)(CC)CC
InChI:   InChI=1/C16H23N3/c1-3-19(4-2)12-6-10-18-16-8-5-7-14-9-11-17-13-15(14)16/h5,7-9,11,13,18H,3-4,6,10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.389 g/mol  logS: -2.53077  SlogP: 1.9615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492037  Sterimol/B1: 2.22852  Sterimol/B2: 2.84029  Sterimol/B3: 4.41384
  Sterimol/B4: 7.01137  Sterimol/L: 15.9216 
 
 Surface and Volume Properties
  Accessible surface: 555.122  Positive charged surface: 412.198  Negative charged surface: 131.358  Volume: 290.875
  Hydrophobic surface: 463.375  Hydrophilic surface: 91.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02269200
NCID-ZINC01621250