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ENAMINE-ZINC06940494

 MMsINC code: MMs01714869
Type: Neutral
Formula: C24H33N3O2
SMILES:   O1CCN(CC1)CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H33N3O2/c28-23(20-26-15-17-29-18-16-26)19-25-11-13-27(14-12-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,23-24,28H,11-20H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -3.05779  SlogP: 2.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578222  Sterimol/B1: 2.48697  Sterimol/B2: 3.39493  Sterimol/B3: 4.23142
  Sterimol/B4: 8.81967  Sterimol/L: 19.0095 
 
 Surface and Volume Properties
  Accessible surface: 706.15  Positive charged surface: 531.072  Negative charged surface: 175.078  Volume: 410.25
  Hydrophobic surface: 651.706  Hydrophilic surface: 54.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01714870
ENAMINE-ZINC06940494