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NCID-ZINC05641877

 MMsINC code: MMs02482577
Type: Neutral
Formula: C22H29N4+
SMILES:   [NH2+]=C(NCCCCCC)N\N=C(/C)\c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C22H28N4/c1-3-4-5-8-13-24-22(23)26-25-16(2)17-11-12-21-19(14-17)15-18-9-6-7-10-20(18)21/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3,(H3,23,24,26)/p+1/b25-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.502 g/mol  logS: -7.0659  SlogP: 2.85637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116128  Sterimol/B1: 2.72606  Sterimol/B2: 3.26722  Sterimol/B3: 4.92044
  Sterimol/B4: 5.08959  Sterimol/L: 24.3819 
 
 Surface and Volume Properties
  Accessible surface: 722.552  Positive charged surface: 507.017  Negative charged surface: 203.606  Volume: 376.875
  Hydrophobic surface: 601.915  Hydrophilic surface: 120.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02482578
NCID-ZINC05641877