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NCID-ZINC05460315

 MMsINC code: MMs02463722
Type: Neutral
Formula: C20H24N2O3
SMILES:   O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(CC)CC)ccc2C
InChI:   InChI=1/C20H24N2O3/c1-4-22(5-2)11-10-21-16-8-6-13(3)20-18(16)19(24)15-12-14(23)7-9-17(15)25-20/h6-9,12,21,23H,4-5,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.15393  SlogP: 3.79102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465886  Sterimol/B1: 2.46819  Sterimol/B2: 4.99688  Sterimol/B3: 5.25483
  Sterimol/B4: 6.82338  Sterimol/L: 17.1085 
 
 Surface and Volume Properties
  Accessible surface: 621.137  Positive charged surface: 428.182  Negative charged surface: 192.956  Volume: 340.5
  Hydrophobic surface: 488.961  Hydrophilic surface: 132.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02463723
NCID-ZINC05460315