MMsINC Database Search


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MMsINC code: MMs03739413

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)Cn1c(CC)c(-c2ccccc2)c(C(=O)N)c1C

InChI:

InChI=1/C22H22N2O3/c1-3-17-21(16-7-5-4-6-8-16)20(22(23)25)14(2)24(17)12-15-9-10-18-19(11-15)27-13-26-18/h4-11H,3,12-13H2,1-2H3,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4769 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.95216	SlogP: 4.16819	Reactive groups: 0

Topological Properties
Globularity: 0.202432	Sterimol/B1: 2.20239	Sterimol/B2: 2.55151	Sterimol/B3: 6.58587
Sterimol/B4: 7.2693	Sterimol/L: 15.6625

Surface and Volume Properties
Accessible surface: 612.569	Positive charged surface: 389.673	Negative charged surface: 222.896	Volume: 354.625
Hydrophobic surface: 430.033	Hydrophilic surface: 182.536

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.