MMsINC Database Search


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MMsINC code: MMs01836666

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NCCCO)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2136 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.00887	SlogP: 1.601	Reactive groups: 0

Topological Properties
Globularity: 0.0456211	Sterimol/B1: 2.12996	Sterimol/B2: 2.93963	Sterimol/B3: 3.89306
Sterimol/B4: 9.43286	Sterimol/L: 17.615

Surface and Volume Properties
Accessible surface: 594.185	Positive charged surface: 407.754	Negative charged surface: 186.431	Volume: 306.125
Hydrophobic surface: 415.83	Hydrophilic surface: 178.355

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: no related molecules available.