MMsINC Database Search


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MMsINC code: MMs01285018

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CCCC)c1ccc(cc1OC)\C=C(\C(=O)Nc1cc(O)ccc1)/C#N

InChI:

InChI=1/C21H22N2O4/c1-3-4-10-27-19-9-8-15(12-20(19)26-2)11-16(14-22)21(25)23-17-6-5-7-18(24)13-17/h5-9,11-13,24H,3-4,10H2,1-2H3,(H,23,25)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.321 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.03066	SlogP: 4.12538	Reactive groups: 0

Topological Properties
Globularity: 0.0101923	Sterimol/B1: 2.51371	Sterimol/B2: 2.77949	Sterimol/B3: 3.39966
Sterimol/B4: 8.55083	Sterimol/L: 21.3855

Surface and Volume Properties
Accessible surface: 685.309	Positive charged surface: 452.158	Negative charged surface: 233.152	Volume: 358.625
Hydrophobic surface: 505.445	Hydrophilic surface: 179.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.