MMsINC Database Search


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MMsINC code: MMs01404653

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC(C)C

InChI:

InChI=1/C17H22N2O3/c1-12(2)19-16(20)11-22-17(21)9-5-6-13-10-18-15-8-4-3-7-14(13)15/h3-4,7-8,10,12,18H,5-6,9,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6467 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.02866	SlogP: 2.55837	Reactive groups: 1

Topological Properties
Globularity: 0.0337175	Sterimol/B1: 2.76055	Sterimol/B2: 3.61204	Sterimol/B3: 3.93654
Sterimol/B4: 5.91478	Sterimol/L: 19.7829

Surface and Volume Properties
Accessible surface: 616.508	Positive charged surface: 404.088	Negative charged surface: 207.591	Volume: 306.125
Hydrophobic surface: 437.422	Hydrophilic surface: 179.086

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