MMsINC Database Search


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MMsINC code: MMs03211885

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

O1CC2=C(C=C3N(C(c4c3nc3c(c4)cccc3)C)C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H18N2O4/c1-3-21(26)15-9-17-18-13(8-12-6-4-5-7-16(12)22-18)11(2)23(17)19(24)14(15)10-27-20(21)25/h4-9,11,26H,3,10H2,1-2H3/t11-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.971 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -4.74475	SlogP: 2.5825	Reactive groups: 0

Topological Properties
Globularity: 0.0372545	Sterimol/B1: 2.57711	Sterimol/B2: 2.59724	Sterimol/B3: 3.92263
Sterimol/B4: 8.12586	Sterimol/L: 16.0874

Surface and Volume Properties
Accessible surface: 573.532	Positive charged surface: 337.226	Negative charged surface: 231.147	Volume: 330.25
Hydrophobic surface: 390.405	Hydrophilic surface: 183.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.