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CHEMDIV-ZINC04961195

 MMsINC code: MMs00974326
Type: Neutral
Formula: C20H27N3O
SMILES:   Oc1cc2nc(N3CCN(CC3)C3CCCCC3)cc(c2cc1)C
InChI:   InChI=1/C20H27N3O/c1-15-13-20(21-19-14-17(24)7-8-18(15)19)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,13-14,16,24H,2-6,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.776 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: 0.0444492  Sterimol/B1: 2.23236  Sterimol/B2: 3.40833  Sterimol/B3: 4.03655
  Sterimol/B4: 7.75287  Sterimol/L: 18.0495 
 
 Surface and Volume Properties
  Accessible surface: 590.877  Positive charged surface: 439.74  Negative charged surface: 145.827  Volume: 331.125
  Hydrophobic surface: 510.526  Hydrophilic surface: 80.351
 
 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


MMs00974327
CHEMDIV-ZINC04961195