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MMsINC code: MMs01957934

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ncccc2)C1=O

InChI:

InChI=1/C21H18N2O4/c1-12-11-26-17-10-18-16(9-15(12)17)13(2)14(21(25)27-18)6-7-20(24)23-19-5-3-4-8-22-19/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.759 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -5.53018	SlogP: 4.24762	Reactive groups: 0

Topological Properties
Globularity: 0.0401007	Sterimol/B1: 1.969	Sterimol/B2: 3.76593	Sterimol/B3: 3.91368
Sterimol/B4: 7.2772	Sterimol/L: 20.3315

Surface and Volume Properties
Accessible surface: 620.395	Positive charged surface: 361.67	Negative charged surface: 252.92	Volume: 337.875
Hydrophobic surface: 494.724	Hydrophilic surface: 125.671

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.