MMsINC Database Search


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MMsINC code: MMs02907362

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3ccc(N(C)C)cc3)C1=O)cccc2

InChI:

InChI=1/C18H17N3O3/c1-20(2)13-9-7-12(8-10-13)19-16(22)11-21-15-6-4-3-5-14(15)17(23)18(21)24/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.554 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.85857	SlogP: 1.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0976099	Sterimol/B1: 3.05943	Sterimol/B2: 3.434	Sterimol/B3: 5.30893
Sterimol/B4: 5.84076	Sterimol/L: 16.2878

Surface and Volume Properties
Accessible surface: 567.979	Positive charged surface: 365.548	Negative charged surface: 202.431	Volume: 305.875
Hydrophobic surface: 436.579	Hydrophilic surface: 131.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.