MMsINC Database Search


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MMsINC code: MMs03523654

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

OC(=O)CNC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9858 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -2.77812	SlogP: 1.66699	Reactive groups: 0

Topological Properties
Globularity: 0.047777	Sterimol/B1: 2.81321	Sterimol/B2: 2.93558	Sterimol/B3: 3.99929
Sterimol/B4: 5.38112	Sterimol/L: 19.7067

Surface and Volume Properties
Accessible surface: 576.964	Positive charged surface: 365.169	Negative charged surface: 211.795	Volume: 298.125
Hydrophobic surface: 389.782	Hydrophilic surface: 187.182

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03523655
PUBCHEM-ZINC06070817