MMsINC Database Search


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MMsINC code: MMs03463727

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C1NC(=O)N(CCCO)C(Cc2ccccc2)=C1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4934 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.48185	SlogP: 2.07337	Reactive groups: 0

Topological Properties
Globularity: 0.180878	Sterimol/B1: 3.79614	Sterimol/B2: 3.82285	Sterimol/B3: 4.08475
Sterimol/B4: 7.19006	Sterimol/L: 13.4717

Surface and Volume Properties
Accessible surface: 520.818	Positive charged surface: 339.403	Negative charged surface: 181.415	Volume: 295.125
Hydrophobic surface: 336.525	Hydrophilic surface: 184.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.