MMsINC Database Search


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MMsINC code: MMs00892435

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1)cc(cc2)C(=O)NCCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2905 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.11375	SlogP: 2.809	Reactive groups: 0

Topological Properties
Globularity: 0.0663245	Sterimol/B1: 2.50443	Sterimol/B2: 4.08536	Sterimol/B3: 5.8387
Sterimol/B4: 7.20032	Sterimol/L: 20.7376

Surface and Volume Properties
Accessible surface: 678.597	Positive charged surface: 523.212	Negative charged surface: 155.385	Volume: 357.5
Hydrophobic surface: 583.459	Hydrophilic surface: 95.138

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.