MMsINC Database Search


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MMsINC code: MMs02165325

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O

InChI:

InChI=1/C17H22N2O4/c1-17(2,3)23-16(21)19-14(15(20)22-4)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7198 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.349	SlogP: 2.77667	Reactive groups: 0

Topological Properties
Globularity: 0.16661	Sterimol/B1: 2.91648	Sterimol/B2: 3.07835	Sterimol/B3: 5.67085
Sterimol/B4: 9.42287	Sterimol/L: 13.7225

Surface and Volume Properties
Accessible surface: 591.778	Positive charged surface: 397.666	Negative charged surface: 190.5	Volume: 312
Hydrophobic surface: 437.168	Hydrophilic surface: 154.61

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.