MMsINC Database Search


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MMsINC code: MMs01543861

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)C(OCC(=O)c1c2c(n(c1)CCC#N)cccc2)=O

InChI:

InChI=1/C21H18N2O4/c1-26-16-7-4-6-15(12-16)21(25)27-14-20(24)18-13-23(11-5-10-22)19-9-3-2-8-17(18)19/h2-4,6-9,12-13H,5,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1128 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.35944	SlogP: 3.86968	Reactive groups: 0

Topological Properties
Globularity: 0.0101922	Sterimol/B1: 2.67402	Sterimol/B2: 2.85151	Sterimol/B3: 5.39176
Sterimol/B4: 6.79289	Sterimol/L: 20.0046

Surface and Volume Properties
Accessible surface: 649.862	Positive charged surface: 390.695	Negative charged surface: 253.464	Volume: 347.125
Hydrophobic surface: 479.239	Hydrophilic surface: 170.623

Pharmacophoric Properties
Hydrogen bond donors: 0	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.