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MAYBRIDGE-ZINC04324737

 MMsINC code: MMs02166856
Type: Neutral
Formula: C21H27N3O3
SMILES:   O=C1NCCN1CCN(CC(O)c1ccccc1)CC(O)c1ccccc1
InChI:   InChI=1/C21H27N3O3/c25-19(17-7-3-1-4-8-17)15-23(13-14-24-12-11-22-21(24)27)16-20(26)18-9-5-2-6-10-18/h1-10,19-20,25-26H,11-16H2,(H,22,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -2.67579  SlogP: 1.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109173  Sterimol/B1: 2.69957  Sterimol/B2: 2.85309  Sterimol/B3: 4.55343
  Sterimol/B4: 11.9466  Sterimol/L: 15.7688 
 
 Surface and Volume Properties
  Accessible surface: 669.579  Positive charged surface: 431.825  Negative charged surface: 237.754  Volume: 369.125
  Hydrophobic surface: 530.715  Hydrophilic surface: 138.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02166857
MAYBRIDGE-ZINC04324737