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ENAMINE-ZINC04001740

 MMsINC code: MMs01530380
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)C=1C(=NC(c2c(cccc2)C=1OC)C(O)=O)C(Nc1ccncc1)C
InChI:   InChI=1/C20H21N3O4/c1-12(22-13-8-10-21-11-9-13)16-19(27-3)18(26-2)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-12,17H,1-3H3,(H,21,22)(H,24,25)/t12-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.24131  SlogP: 3.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770371  Sterimol/B1: 2.21403  Sterimol/B2: 4.60637  Sterimol/B3: 5.66597
  Sterimol/B4: 7.16939  Sterimol/L: 16.0279 
 
 Surface and Volume Properties
  Accessible surface: 595.629  Positive charged surface: 435.001  Negative charged surface: 160.627  Volume: 346.625
  Hydrophobic surface: 466.697  Hydrophilic surface: 128.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01530382
ENAMINE-ZINC04001740


MMs01530381
ENAMINE-ZINC04001740


MMs01530383
ENAMINE-ZINC04001740