MMsINC Database Search


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MMsINC code: MMs01371934

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

Oc1ccc(cc1C(=O)c1cc2c(nc1)N(CCC)C(=O)NC2=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6841 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.59879	SlogP: 2.40642	Reactive groups: 0

Topological Properties
Globularity: 0.078976	Sterimol/B1: 3.29947	Sterimol/B2: 3.90965	Sterimol/B3: 4.27554
Sterimol/B4: 6.44714	Sterimol/L: 17.0466

Surface and Volume Properties
Accessible surface: 574.468	Positive charged surface: 363.473	Negative charged surface: 210.995	Volume: 310.625
Hydrophobic surface: 357.447	Hydrophilic surface: 217.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.