MMsINC Database Search


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MMsINC code: MMs00927957

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1c(cccc1C)C)CCOC

InChI:

InChI=1/C20H22N2O3/c1-13-6-4-7-14(2)18(13)21-19(23)16-9-5-8-15-12-22(10-11-25-3)20(24)17(15)16/h4-9H,10-12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.006 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.98099	SlogP: 3.42434	Reactive groups: 0

Topological Properties
Globularity: 0.153146	Sterimol/B1: 2.05665	Sterimol/B2: 3.60144	Sterimol/B3: 6.66113
Sterimol/B4: 7.09004	Sterimol/L: 16.0101

Surface and Volume Properties
Accessible surface: 605.592	Positive charged surface: 428.659	Negative charged surface: 176.933	Volume: 337.125
Hydrophobic surface: 554.113	Hydrophilic surface: 51.479

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.