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CHEMBRIDGE-ZINC02674803

 MMsINC code: MMs00713104
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N3O2/c1-16-6-7-19(13-17(16)2)25-15-18(24)14-22-9-11-23(12-10-22)20-5-3-4-8-21-20/h3-8,13,18,24H,9-12,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.00216  SlogP: 2.26034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195085  Sterimol/B1: 2.96299  Sterimol/B2: 3.14566  Sterimol/B3: 3.99267
  Sterimol/B4: 5.26157  Sterimol/L: 21.2947 
 
 Surface and Volume Properties
  Accessible surface: 657.339  Positive charged surface: 473.791  Negative charged surface: 183.548  Volume: 349
  Hydrophobic surface: 585.926  Hydrophilic surface: 71.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00713105
CHEMBRIDGE-ZINC02674803