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ASINEX-ZINC05018065

 MMsINC code: MMs00437077
Type: Ionized
Formula: C24H27N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)C(=O)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H26N2O3/c27-22(18-29-23-11-10-19-6-4-5-9-21(19)16-23)17-25-12-14-26(15-13-25)24(28)20-7-2-1-3-8-20/h1-11,16,22,27H,12-15,17-18H2/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -4.96742  SlogP: 1.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301019  Sterimol/B1: 3.23081  Sterimol/B2: 3.41406  Sterimol/B3: 4.59456
  Sterimol/B4: 5.23211  Sterimol/L: 23.2646 
 
 Surface and Volume Properties
  Accessible surface: 707.521  Positive charged surface: 465.355  Negative charged surface: 232.326  Volume: 396.625
  Hydrophobic surface: 621.897  Hydrophilic surface: 85.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00437076
ASINEX-ZINC05018065