MMsINC Database Search


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MMsINC code: MMs01690094

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C(=C\c1c2c([nH]c1)cccc2)\c1[nH]ccn
1

InChI:

InChI=1/C23H21N3O4/c1-28-19-11-14(12-20(29-2)22(19)30-3)21(27)17(23-24-8-9-25-23)10-15-13-26-18-7-5-4-6-16(15)18/h4-13,26H,1-3H3,(H,24,25)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.221 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -4.61808	SlogP: 4.3403	Reactive groups: 1

Topological Properties
Globularity: 0.195535	Sterimol/B1: 2.36558	Sterimol/B2: 5.4959	Sterimol/B3: 7.25237
Sterimol/B4: 7.36929	Sterimol/L: 15.9375

Surface and Volume Properties
Accessible surface: 658.351	Positive charged surface: 469.16	Negative charged surface: 184.06	Volume: 381.5
Hydrophobic surface: 532.565	Hydrophilic surface: 125.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.