MMsINC Database Search


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MMsINC code: MMs02813898

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5257 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.65797	SlogP: 2.68497	Reactive groups: 0

Topological Properties
Globularity: 0.252853	Sterimol/B1: 2.54881	Sterimol/B2: 5.4093	Sterimol/B3: 5.92351
Sterimol/B4: 6.1973	Sterimol/L: 12.742

Surface and Volume Properties
Accessible surface: 530.552	Positive charged surface: 332.7	Negative charged surface: 197.851	Volume: 299.125
Hydrophobic surface: 355.175	Hydrophilic surface: 175.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.