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NCID-ZINC01708603

 MMsINC code: MMs02336410
Type: Neutral
Formula: C21H27N3
SMILES:   n1c2c(ccc1NNC=1CCCCC=1C1CCCCC1)cccc2
InChI:   InChI=1/C21H27N3/c1-2-8-16(9-3-1)18-11-5-7-13-20(18)23-24-21-15-14-17-10-4-6-12-19(17)22-21/h4,6,10,12,14-16,23H,1-3,5,7-9,11,13H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -5.28891  SlogP: 5.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605979  Sterimol/B1: 3.56737  Sterimol/B2: 3.71568  Sterimol/B3: 4.95049
  Sterimol/B4: 7.09009  Sterimol/L: 15.3569 
 
 Surface and Volume Properties
  Accessible surface: 591.247  Positive charged surface: 403.159  Negative charged surface: 182.553  Volume: 337.875
  Hydrophobic surface: 555.798  Hydrophilic surface: 35.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.