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NANOSIN-ZINC03896216

 MMsINC code: MMs02203209
Type: Neutral
Formula: C21H27N3O2
SMILES:   OC(=O)c1ccccc1N=Nc1ccc(N(CCCC)CCCC)cc1
InChI:   InChI=1/C21H27N3O2/c1-3-5-15-24(16-6-4-2)18-13-11-17(12-14-18)22-23-20-10-8-7-9-19(20)21(25)26/h7-14H,3-6,15-16H2,1-2H3,(H,25,26)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -5.26289  SlogP: 6.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429049  Sterimol/B1: 2.24002  Sterimol/B2: 2.41368  Sterimol/B3: 4.35107
  Sterimol/B4: 10.8516  Sterimol/L: 17.8384 
 
 Surface and Volume Properties
  Accessible surface: 678.812  Positive charged surface: 447.694  Negative charged surface: 231.118  Volume: 368.625
  Hydrophobic surface: 539.335  Hydrophilic surface: 139.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02203210
NANOSIN-ZINC03896216