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PUBCHEM-ZINC03298699

 MMsINC code: MMs03011303
Type: Neutral
Formula: C22H23N3
SMILES:   n1c2c(cccc2)c(cc1NNC=1CCC(CC=1)c1ccccc1)C
InChI:   InChI=1/C22H23N3/c1-16-15-22(23-21-10-6-5-9-20(16)21)25-24-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-10,13,15,18,24H,11-12,14H2,1H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.447 g/mol  logS: -4.77398  SlogP: 5.31132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268992  Sterimol/B1: 2.30766  Sterimol/B2: 3.71691  Sterimol/B3: 3.76191
  Sterimol/B4: 7.55388  Sterimol/L: 20.2248 
 
 Surface and Volume Properties
  Accessible surface: 622.3  Positive charged surface: 375.949  Negative charged surface: 241.04  Volume: 342.625
  Hydrophobic surface: 560.189  Hydrophilic surface: 62.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.