MMsINC Database Search


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MMsINC code: MMs00842769

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1N(C(CC)C)C(=O)CC1

InChI:

InChI=1/C17H22N2O4/c1-3-11(2)19-13(5-7-16(19)20)17(21)18-9-12-4-6-14-15(8-12)23-10-22-14/h4,6,8,11,13H,3,5,7,9-10H2,1-2H3,(H,18,21)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2149 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.64141	SlogP: 2.0874	Reactive groups: 0

Topological Properties
Globularity: 0.101305	Sterimol/B1: 2.29305	Sterimol/B2: 3.58083	Sterimol/B3: 5.51967
Sterimol/B4: 6.02167	Sterimol/L: 15.9931

Surface and Volume Properties
Accessible surface: 563.509	Positive charged surface: 392.878	Negative charged surface: 170.631	Volume: 305.5
Hydrophobic surface: 422.712	Hydrophilic surface: 140.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.