MMsINC Database Search


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MMsINC code: MMs02799322

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(nc1)NC(=O)C1CC1

InChI:

InChI=1/C19H21N3O5/c1-25-14-8-12(9-15(26-2)17(14)27-3)19(24)21-13-6-7-16(20-10-13)22-18(23)11-4-5-11/h6-11H,4-5H2,1-3H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.732 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.07008	SlogP: 2.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0241366	Sterimol/B1: 2.16125	Sterimol/B2: 3.10116	Sterimol/B3: 3.34932
Sterimol/B4: 9.38379	Sterimol/L: 20.5404

Surface and Volume Properties
Accessible surface: 664.106	Positive charged surface: 505.932	Negative charged surface: 158.173	Volume: 346.5
Hydrophobic surface: 507.663	Hydrophilic surface: 156.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.