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BACHEM-ZINC02575132

 MMsINC code: MMs00484509
Type: Neutral
Formula: C20H21N3O4
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.037  SlogP: 1.55534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109959  Sterimol/B1: 2.48353  Sterimol/B2: 3.40341  Sterimol/B3: 5.19096
  Sterimol/B4: 9.34945  Sterimol/L: 15.7052 
 
 Surface and Volume Properties
  Accessible surface: 609.286  Positive charged surface: 356.874  Negative charged surface: 249.616  Volume: 344.5
  Hydrophobic surface: 359.171  Hydrophilic surface: 250.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.