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NCID-ZINC01609036

 MMsINC code: MMs02260356
Type: Neutral
Formula: C20H34N5+3
SMILES:   [NH+](CCNC(NCC[NH+](C)C)=Cc1[n+](c2c(cc1)cccc2)C)(C)C
InChI:   InChI=1/C20H31N5/c1-23(2)14-12-21-20(22-13-15-24(3)4)16-18-11-10-17-8-6-7-9-19(17)25(18)5/h6-11,16H,12-15H2,1-5H3,(H,21,22)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.527 g/mol  logS: -1.87773  SlogP: -1.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895368  Sterimol/B1: 2.5136  Sterimol/B2: 2.59735  Sterimol/B3: 5.45211
  Sterimol/B4: 8.85699  Sterimol/L: 18.5176 
 
 Surface and Volume Properties
  Accessible surface: 666.85  Positive charged surface: 580.79  Negative charged surface: 83.7087  Volume: 386.125
  Hydrophobic surface: 508.053  Hydrophilic surface: 158.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs02260357
NCID-ZINC01609036