MMsINC Database Search


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MMsINC code: MMs01245892

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C21H23N3O4/c1-5-10-24-16-9-7-6-8-15(16)23-19(24)13-22-21(25)14-11-17(26-2)20(28-4)18(12-14)27-3/h5-9,11-12H,1,10,13H2,2-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.05 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.09181	SlogP: 3.7109	Reactive groups: 0

Topological Properties
Globularity: 0.119274	Sterimol/B1: 2.15386	Sterimol/B2: 4.65619	Sterimol/B3: 5.6941
Sterimol/B4: 8.10769	Sterimol/L: 17.3015

Surface and Volume Properties
Accessible surface: 672.647	Positive charged surface: 472.545	Negative charged surface: 200.103	Volume: 371.25
Hydrophobic surface: 530.031	Hydrophilic surface: 142.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.