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PUBCHEM-ZINC06506430

 MMsINC code: MMs03775412
Type: Neutral
Formula: C17H21N3O4
SMILES:   O1C(CN(CC1C)Cc1nc(O)c2c(n1)cc(cc2)C(OC)=O)C
InChI:   InChI=1/C17H21N3O4/c1-10-7-20(8-11(2)24-10)9-15-18-14-6-12(17(22)23-3)4-5-13(14)16(21)19-15/h4-6,10-11H,7-9H2,1-3H3,(H,18,19,21)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.11463  SlogP: 1.9976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704452  Sterimol/B1: 2.21322  Sterimol/B2: 5.1956  Sterimol/B3: 5.50514
  Sterimol/B4: 5.60191  Sterimol/L: 17.1046 
 
 Surface and Volume Properties
  Accessible surface: 589.243  Positive charged surface: 425.792  Negative charged surface: 158.269  Volume: 311.25
  Hydrophobic surface: 402.841  Hydrophilic surface: 186.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03775413
PUBCHEM-ZINC06506430