MMsINC Database Search


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MMsINC code: MMs00920722

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCOC

InChI:

InChI=1/C21H22N2O3/c1-26-13-11-22-20(24)18-16-8-4-5-9-17(16)21(25)23-12-10-14-6-2-3-7-15(14)19(18)23/h2-9,18-19H,10-13H2,1H3,(H,22,24)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.839 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.75043	SlogP: 2.38147	Reactive groups: 0

Topological Properties
Globularity: 0.0799393	Sterimol/B1: 3.14415	Sterimol/B2: 3.75592	Sterimol/B3: 6.64317
Sterimol/B4: 6.83006	Sterimol/L: 14.5797

Surface and Volume Properties
Accessible surface: 566.619	Positive charged surface: 399.695	Negative charged surface: 166.924	Volume: 335.5
Hydrophobic surface: 508.897	Hydrophilic surface: 57.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.