MMsINC Database Search


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MMsINC code: MMs02816168

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cc(cc3)C)c4)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O4/c1-3-21(26)15-8-17-18-13(7-12-6-11(2)4-5-16(12)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.681 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.89146	SlogP: 2.50082	Reactive groups: 0

Topological Properties
Globularity: 0.025953	Sterimol/B1: 2.15749	Sterimol/B2: 2.44276	Sterimol/B3: 4.05187
Sterimol/B4: 7.87249	Sterimol/L: 17.0729

Surface and Volume Properties
Accessible surface: 588.9	Positive charged surface: 355.256	Negative charged surface: 227.685	Volume: 330.625
Hydrophobic surface: 409.619	Hydrophilic surface: 179.281

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.