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MMsINC code: MMs00769662

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

OC(=O)\C=C/C(=O)Nc1cc(C(=O)N)c(N2CCCCC2)cc1

InChI:

InChI=1/C16H19N3O4/c17-16(23)12-10-11(18-14(20)6-7-15(21)22)4-5-13(12)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H2,17,23)(H,18,20)(H,21,22)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.73 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.02231	SlogP: 1.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0867354	Sterimol/B1: 2.53479	Sterimol/B2: 3.56411	Sterimol/B3: 4.48922
Sterimol/B4: 6.31797	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 553.123	Positive charged surface: 375.177	Negative charged surface: 177.946	Volume: 293.125
Hydrophobic surface: 331.09	Hydrophilic surface: 222.033

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00769663
CHEMBRIDGE-ZINC04467691