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CHEMBRIDGE-ZINC00448305

 MMsINC code: MMs00617946
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1c(cccc1C)C
InChI:   InChI=1/C20H27N3O2/c1-16-6-5-7-17(2)20(16)25-15-18(24)14-22-10-12-23(13-11-22)19-8-3-4-9-21-19/h3-9,18,24H,10-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.37526  SlogP: 2.26034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445682  Sterimol/B1: 2.37051  Sterimol/B2: 3.51213  Sterimol/B3: 4.27827
  Sterimol/B4: 7.14921  Sterimol/L: 20.3383 
 
 Surface and Volume Properties
  Accessible surface: 627.691  Positive charged surface: 453.487  Negative charged surface: 174.204  Volume: 349.875
  Hydrophobic surface: 568.309  Hydrophilic surface: 59.382
 
 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


MMs00617947
CHEMBRIDGE-ZINC00448305