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CHEMBLOCK-ZINC02339512

 MMsINC code: MMs00531258
Type: Neutral
Formula: C21H30N2O3
SMILES:   Oc1ccc2n(CCCC)c(C)c(c2c1CN1CCCC1)C(OCC)=O
InChI:   InChI=1/C21H30N2O3/c1-4-6-13-23-15(3)19(21(25)26-5-2)20-16(14-22-11-7-8-12-22)18(24)10-9-17(20)23/h9-10,24H,4-8,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.6972  SlogP: 4.76072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143853  Sterimol/B1: 2.20217  Sterimol/B2: 5.80335  Sterimol/B3: 6.03098
  Sterimol/B4: 6.32185  Sterimol/L: 16.0081 
 
 Surface and Volume Properties
  Accessible surface: 623.924  Positive charged surface: 436.248  Negative charged surface: 183.36  Volume: 371.875
  Hydrophobic surface: 509.834  Hydrophilic surface: 114.09
 
 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


MMs00531259
CHEMBLOCK-ZINC02339512