MMsINC Database Search


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MMsINC code: MMs01247466

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CCOc1ccc(cc1)C#N)c1ccc(cc1)C(NOC)=C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.784 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.04008	SlogP: 3.91798	Reactive groups: 0

Topological Properties
Globularity: 0.0229322	Sterimol/B1: 2.80961	Sterimol/B2: 3.60225	Sterimol/B3: 3.66399
Sterimol/B4: 6.97579	Sterimol/L: 21.047

Surface and Volume Properties
Accessible surface: 668.439	Positive charged surface: 443.329	Negative charged surface: 225.111	Volume: 344.875
Hydrophobic surface: 561.906	Hydrophilic surface: 106.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.