MMsINC Database Search


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MMsINC code: MMs00630800

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

o1nc(nc1CCCN1C(=O)c2c(cccc2)C1=O)-c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O3/c1-13-8-10-14(11-9-13)18-21-17(26-22-18)7-4-12-23-19(24)15-5-2-3-6-16(15)20(23)25/h2-3,5-6,8-11H,4,7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.289 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -6.23864	SlogP: 3.27379	Reactive groups: 0

Topological Properties
Globularity: 0.0542545	Sterimol/B1: 3.03687	Sterimol/B2: 3.72866	Sterimol/B3: 4.02964
Sterimol/B4: 6.74492	Sterimol/L: 19.4988

Surface and Volume Properties
Accessible surface: 622.217	Positive charged surface: 350.17	Negative charged surface: 272.047	Volume: 325.125
Hydrophobic surface: 495.854	Hydrophilic surface: 126.363

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