MMsINC Database Search


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MMsINC code: MMs02465234

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1C(C(=O)C)C(=O)N(C(C=C)(C)C)C1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-5-20(3,4)22-16(18(24)17(12(2)23)19(22)25)10-13-11-21-15-9-7-6-8-14(13)15/h5-9,11,16-17,21H,1,10H2,2-4H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2371 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.50242	SlogP: 2.66007	Reactive groups: 0

Topological Properties
Globularity: 0.131568	Sterimol/B1: 2.23777	Sterimol/B2: 3.59047	Sterimol/B3: 4.24846
Sterimol/B4: 8.53758	Sterimol/L: 14.205

Surface and Volume Properties
Accessible surface: 554.81	Positive charged surface: 317.575	Negative charged surface: 233.277	Volume: 331.875
Hydrophobic surface: 387.497	Hydrophilic surface: 167.313

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

MMs02465236
NCID-ZINC05479541