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NCID-ZINC01609036

 MMsINC code: MMs02260357
Type: Tautomer
Formula: C20H32N5+
SMILES:   [n+]1(c2c(ccc1C=C(NCCN(C)C)NCCN(C)C)cccc2)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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.511 g/mol  logS: -1.92651  SlogP: 1.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803353  Sterimol/B1: 2.38308  Sterimol/B2: 2.67545  Sterimol/B3: 4.82377
  Sterimol/B4: 10.293  Sterimol/L: 18.161 
 
 Surface and Volume Properties
  Accessible surface: 666.055  Positive charged surface: 551.421  Negative charged surface: 108.841  Volume: 374.5
  Hydrophobic surface: 593.343  Hydrophilic surface: 72.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02260356
NCID-ZINC01609036