MMsINC Database Search


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MMsINC code: MMs00139795

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1cc(N)ccc1

InChI:

InChI=1/C18H17N3O4/c19-12-5-3-4-11(8-12)15(22)9-18(25)13-6-1-2-7-14(13)21(17(18)24)10-16(20)23/h1-8,25H,9-10,19H2,(H2,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7608 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.38145	SlogP: 0.8728	Reactive groups: 0

Topological Properties
Globularity: 0.108435	Sterimol/B1: 2.519	Sterimol/B2: 3.74176	Sterimol/B3: 4.52901
Sterimol/B4: 8.86566	Sterimol/L: 15.3067

Surface and Volume Properties
Accessible surface: 567.963	Positive charged surface: 343.542	Negative charged surface: 224.421	Volume: 307
Hydrophobic surface: 327.787	Hydrophilic surface: 240.176

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.