MMsINC Database Search


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MMsINC code: MMs02823098

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)CCN1C(=O)C(CC)(CC)C(=O)NC1=O

InChI:

InChI=1/C17H22N2O4/c1-4-17(5-2)14(20)18-16(22)19(15(17)21)10-9-12-7-6-8-13(11-12)23-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1158 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.61745	SlogP: 2.12247	Reactive groups: 0

Topological Properties
Globularity: 0.116411	Sterimol/B1: 2.47698	Sterimol/B2: 4.09719	Sterimol/B3: 4.63917
Sterimol/B4: 7.09516	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 549.473	Positive charged surface: 356.143	Negative charged surface: 193.33	Volume: 303.25
Hydrophobic surface: 399.451	Hydrophilic surface: 150.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.