MMsINC Database Search


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MMsINC code: MMs01958488

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)Nc2ncccc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-11-13(3)26-17-10-18-15(8-14(11)17)12(2)16(21(25)27-18)9-20(24)23-19-6-4-5-7-22-19/h4-8,10H,9H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9515 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.96165	SlogP: 4.16594	Reactive groups: 0

Topological Properties
Globularity: 0.080989	Sterimol/B1: 2.41956	Sterimol/B2: 3.1227	Sterimol/B3: 5.3137
Sterimol/B4: 7.06284	Sterimol/L: 19.2193

Surface and Volume Properties
Accessible surface: 619.286	Positive charged surface: 377.011	Negative charged surface: 236.47	Volume: 336.875
Hydrophobic surface: 505.793	Hydrophilic surface: 113.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.