MMsINC Database Search


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MMsINC code: MMs03194406

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CC)c1cc(NC(=O)\C(=C\c2cc(O)ccc2)\C#N)ccc1

InChI:

InChI=1/C18H16N2O3/c1-2-23-17-8-4-6-15(11-17)20-18(22)14(12-19)9-13-5-3-7-16(21)10-13/h3-11,21H,2H2,1H3,(H,20,22)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7448 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.26329	SlogP: 3.33658	Reactive groups: 0

Topological Properties
Globularity: 0.0866271	Sterimol/B1: 2.38947	Sterimol/B2: 2.55955	Sterimol/B3: 5.02733
Sterimol/B4: 9.42961	Sterimol/L: 13.6692

Surface and Volume Properties
Accessible surface: 579.654	Positive charged surface: 352.541	Negative charged surface: 227.113	Volume: 298.25
Hydrophobic surface: 406.617	Hydrophilic surface: 173.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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.