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CHEMDIV-ZINC04961207

 MMsINC code: MMs00974333
Type: Neutral
Formula: C20H27N3O
SMILES:   Oc1c2c(nc(N3CCN(CC3)C3CCCCC3)cc2C)ccc1
InChI:   InChI=1/C20H27N3O/c1-15-14-19(21-17-8-5-9-18(24)20(15)17)23-12-10-22(11-13-23)16-6-3-2-4-7-16/h5,8-9,14,16,24H,2-4,6-7,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.456 g/mol  logS: -3.84193  SlogP: 3.70352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448929  Sterimol/B1: 2.27472  Sterimol/B2: 3.5035  Sterimol/B3: 3.91914
  Sterimol/B4: 7.38648  Sterimol/L: 17.9816 
 
 Surface and Volume Properties
  Accessible surface: 579.462  Positive charged surface: 436.109  Negative charged surface: 138.346  Volume: 334.125
  Hydrophobic surface: 518.584  Hydrophilic surface: 60.878
 
 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


MMs00974334
CHEMDIV-ZINC04961207