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IBS-ZINC02127171

 MMsINC code: MMs01791756
Type: Neutral
Formula: C19H23N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C19H23N3O4/c1-2-3-9-15(18(24)21-11-6-10-16(21)19(25)26)22-12-20-14-8-5-4-7-13(14)17(22)23/h4-5,7-8,12,15-16H,2-3,6,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -4.15596  SlogP: 2.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119708  Sterimol/B1: 2.47534  Sterimol/B2: 3.93999  Sterimol/B3: 3.94317
  Sterimol/B4: 10.7272  Sterimol/L: 15.2498 
 
 Surface and Volume Properties
  Accessible surface: 617.417  Positive charged surface: 400.883  Negative charged surface: 216.534  Volume: 340.125
  Hydrophobic surface: 444.995  Hydrophilic surface: 172.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01791757
IBS-ZINC02127171