MMsINC Database Search


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MMsINC code: MMs02799630

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1c2c(N(CC(=O)Nc3nccc(c3)C)C(=O)C1C)cccc2

InChI:

InChI=1/C17H17N3O3/c1-11-7-8-18-15(9-11)19-16(21)10-20-13-5-3-4-6-14(13)23-12(2)17(20)22/h3-9,12H,10H2,1-2H3,(H,18,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5611 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.53088	SlogP: 2.14262	Reactive groups: 0

Topological Properties
Globularity: 0.103526	Sterimol/B1: 3.72612	Sterimol/B2: 4.63912	Sterimol/B3: 5.47883
Sterimol/B4: 5.5508	Sterimol/L: 15.3629

Surface and Volume Properties
Accessible surface: 559.763	Positive charged surface: 363.812	Negative charged surface: 195.951	Volume: 293.5
Hydrophobic surface: 443.737	Hydrophilic surface: 116.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.