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CHEMBLOCK-ZINC03683663

 MMsINC code: MMs00540365
Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)CN(CCCC)CCCC
InChI:   InChI=1/C22H31N3O/c1-3-5-14-25(15-6-4-2)16-21(26)24-22-17-10-7-8-12-19(17)23-20-13-9-11-18(20)22/h7-8,10,12H,3-6,9,11,13-16H2,1-2H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.73539  SlogP: 4.56414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233777  Sterimol/B1: 2.14388  Sterimol/B2: 5.37511  Sterimol/B3: 6.02618
  Sterimol/B4: 10.6846  Sterimol/L: 16.2591 
 
 Surface and Volume Properties
  Accessible surface: 692.556  Positive charged surface: 504.118  Negative charged surface: 183.026  Volume: 374.375
  Hydrophobic surface: 603.485  Hydrophilic surface: 89.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00540366
CHEMBLOCK-ZINC03683663