MMsINC Database Search


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MMsINC code: MMs00886209

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCc1nc2c(n1C)cccc2

InChI:

InChI=1/C20H23N3O4/c1-23-15-8-6-5-7-14(15)22-18(23)9-10-21-20(24)13-11-16(25-2)19(27-4)17(12-13)26-3/h5-8,11-12H,9-10H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0753 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -3.65705	SlogP: 2.93077	Reactive groups: 0

Topological Properties
Globularity: 0.0514902	Sterimol/B1: 2.04999	Sterimol/B2: 5.47778	Sterimol/B3: 6.07672
Sterimol/B4: 6.67783	Sterimol/L: 20.1257

Surface and Volume Properties
Accessible surface: 669.066	Positive charged surface: 511.382	Negative charged surface: 157.684	Volume: 357.125
Hydrophobic surface: 583.045	Hydrophilic surface: 86.021

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.