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CHEMBRIDGE-ZINC00448306

 MMsINC code: MMs00617948
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.379 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: 0.0438916  Sterimol/B1: 2.09809  Sterimol/B2: 2.83629  Sterimol/B3: 4.89059
  Sterimol/B4: 6.86861  Sterimol/L: 20.3208 
 
 Surface and Volume Properties
  Accessible surface: 636.558  Positive charged surface: 457.642  Negative charged surface: 178.915  Volume: 351.875
  Hydrophobic surface: 573.694  Hydrophilic surface: 62.864
 
 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


MMs00617949
CHEMBRIDGE-ZINC00448306