MMsINC Database Search


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MMsINC code: MMs01821963

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2cc(OC)ccc2n(C)c1C

InChI:

InChI=1/C17H20N2O4/c1-11-15(16(20)17(21)19-6-8-23-9-7-19)13-10-12(22-3)4-5-14(13)18(11)2/h4-5,10H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.441 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -2.59553	SlogP: 1.89602	Reactive groups: 0

Topological Properties
Globularity: 0.0836537	Sterimol/B1: 2.11185	Sterimol/B2: 3.63519	Sterimol/B3: 4.12262
Sterimol/B4: 10.7057	Sterimol/L: 13.192

Surface and Volume Properties
Accessible surface: 542.456	Positive charged surface: 392.048	Negative charged surface: 145.699	Volume: 302.125
Hydrophobic surface: 454.588	Hydrophilic surface: 87.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.