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MMsINC code: MMs00572720

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O=C1Nc2c(N(C1)C(=O)C(=O)c1c3c([nH]c1-c1ccccc1)cccc3)cccc2

InChI:

InChI=1/C24H17N3O3/c28-20-14-27(19-13-7-6-12-18(19)25-20)24(30)23(29)21-16-10-4-5-11-17(16)26-22(21)15-8-2-1-3-9-15/h1-13,26H,14H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.267 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.61624	SlogP: 4.0029	Reactive groups: 0

Topological Properties
Globularity: 0.142096	Sterimol/B1: 2.53377	Sterimol/B2: 3.72326	Sterimol/B3: 4.26699
Sterimol/B4: 11.0389	Sterimol/L: 13.558

Surface and Volume Properties
Accessible surface: 621.749	Positive charged surface: 320.036	Negative charged surface: 296.994	Volume: 366
Hydrophobic surface: 485.517	Hydrophilic surface: 136.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.