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COMGENEX-ZINC06838415

 MMsINC code: MMs01216441
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O3/c1-2-3-10-23-22(25)12-17(15-8-9-20-21(11-15)27-14-26-20)18-13-24-19-7-5-4-6-16(18)19/h4-9,11,13,17,24H,2-3,10,12,14H2,1H3,(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.40606  SlogP: 4.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998376  Sterimol/B1: 3.17209  Sterimol/B2: 4.09218  Sterimol/B3: 4.30311
  Sterimol/B4: 9.27762  Sterimol/L: 18.5881 
 
 Surface and Volume Properties
  Accessible surface: 658.309  Positive charged surface: 449.627  Negative charged surface: 205.413  Volume: 358.75
  Hydrophobic surface: 507.829  Hydrophilic surface: 150.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.