MMsINC Database Search


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MMsINC code: MMs00660580

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C/1NC(C)=C(C(OC)=O)\C\1=C\c1cc(n(c1C)-c1ccccc1C)C

InChI:

InChI=1/C21H22N2O3/c1-12-8-6-7-9-18(12)23-13(2)10-16(15(23)4)11-17-19(21(25)26-5)14(3)22-20(17)24/h6-11H,1-5H3,(H,22,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.989 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.14009	SlogP: 3.36276	Reactive groups: 0

Topological Properties
Globularity: 0.080887	Sterimol/B1: 2.23873	Sterimol/B2: 4.55248	Sterimol/B3: 6.07694
Sterimol/B4: 6.13854	Sterimol/L: 16.6667

Surface and Volume Properties
Accessible surface: 616.657	Positive charged surface: 408.897	Negative charged surface: 207.759	Volume: 351
Hydrophobic surface: 524.976	Hydrophilic surface: 91.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.