MMsINC Database Search


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MMsINC code: MMs01265248

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1nc2N(CCC)C(=O)N(C)C(=O)c2cc1

InChI:

InChI=1/C18H17N3O4/c1-3-8-21-16-12(17(22)20(2)18(21)23)5-6-13(19-16)11-4-7-14-15(9-11)25-10-24-14/h4-7,9H,3,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7398 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.6583	SlogP: 2.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0273054	Sterimol/B1: 2.05419	Sterimol/B2: 2.44265	Sterimol/B3: 3.21575
Sterimol/B4: 9.36627	Sterimol/L: 15.9465

Surface and Volume Properties
Accessible surface: 555.041	Positive charged surface: 368.401	Negative charged surface: 181.803	Volume: 307.875
Hydrophobic surface: 398.376	Hydrophilic surface: 156.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.