MMsINC Database Search


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MMsINC code: MMs01061594

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O=C1N(CC(C)C)C(C(O)=O)=C(c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO3/c1-13(2)12-23-20(22(25)26)19(16-10-9-14(3)15(4)11-16)17-7-5-6-8-18(17)21(23)24/h5-11,13H,12H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.222 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.57071	SlogP: 4.07653	Reactive groups: 0

Topological Properties
Globularity: 0.116816	Sterimol/B1: 3.34404	Sterimol/B2: 3.64836	Sterimol/B3: 4.65643
Sterimol/B4: 8.70602	Sterimol/L: 14.7794

Surface and Volume Properties
Accessible surface: 586.367	Positive charged surface: 377.959	Negative charged surface: 208.408	Volume: 346.5
Hydrophobic surface: 475.478	Hydrophilic surface: 110.889

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

MMs01061595
CHEMDIV-ZINC06916990