MMsINC Database Search


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MMsINC code: MMs00926478

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(C)c(cc1)C)CCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.291 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.60789	SlogP: 3.42434	Reactive groups: 0

Topological Properties
Globularity: 0.0693248	Sterimol/B1: 3.44799	Sterimol/B2: 3.63402	Sterimol/B3: 4.26339
Sterimol/B4: 7.73948	Sterimol/L: 17.3989

Surface and Volume Properties
Accessible surface: 616.204	Positive charged surface: 436.319	Negative charged surface: 179.884	Volume: 334.875
Hydrophobic surface: 555.72	Hydrophilic surface: 60.484

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.