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MMsINC code: MMs02637794

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O3/c22-17(12-6-2-1-3-7-12)21-15(18(23)24)10-11-16-19-13-8-4-5-9-14(13)20-16/h1-9,15H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0265 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.80951	SlogP: 2.37867	Reactive groups: 0

Topological Properties
Globularity: 0.0748648	Sterimol/B1: 2.32524	Sterimol/B2: 3.73479	Sterimol/B3: 3.83304
Sterimol/B4: 8.68526	Sterimol/L: 17.691

Surface and Volume Properties
Accessible surface: 592.402	Positive charged surface: 337.387	Negative charged surface: 255.015	Volume: 303.75
Hydrophobic surface: 432.449	Hydrophilic surface: 159.953

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02637795
PUBCHEM-ZINC00189065