MMsINC Database Search


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MMsINC code: MMs00197150

Type: Tautomer
Formula: C₂₄H₂₀N₂O₅

SMILES:

O(C)c1ccc(OC)cc1C1N(C(=O)C(O)=C1C(=O)c1ccccc1)c1cccnc1

InChI:

InChI=1/C24H20N2O5/c1-30-17-10-11-19(31-2)18(13-17)21-20(22(27)15-7-4-3-5-8-15)23(28)24(29)26(21)16-9-6-12-25-14-16/h3-14,21,28H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.122 kcal/mol

Physical Properties
Molecular Weight: 416.433 g/mol	logS: -4.52908	SlogP: 3.9772	Reactive groups: 1

Topological Properties
Globularity: 0.233766	Sterimol/B1: 2.14901	Sterimol/B2: 3.90509	Sterimol/B3: 5.63788
Sterimol/B4: 9.09411	Sterimol/L: 14.4111

Surface and Volume Properties
Accessible surface: 639.442	Positive charged surface: 420.224	Negative charged surface: 219.218	Volume: 385.75
Hydrophobic surface: 509.402	Hydrophilic surface: 130.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00197149
ASINEX-ZINC00860904