MMsINC Database Search


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MMsINC code: MMs00892395

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(CC)c1ccccc1-n1c2c(nc1)cc(cc2)C(=O)NCCCOC

InChI:

InChI=1/C20H23N3O3/c1-3-26-19-8-5-4-7-18(19)23-14-22-16-13-15(9-10-17(16)23)20(24)21-11-6-12-25-2/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.518 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.39058	SlogP: 3.1905	Reactive groups: 0

Topological Properties
Globularity: 0.072081	Sterimol/B1: 2.4164	Sterimol/B2: 2.55003	Sterimol/B3: 6.39717
Sterimol/B4: 7.9133	Sterimol/L: 19.0767

Surface and Volume Properties
Accessible surface: 659.754	Positive charged surface: 473.987	Negative charged surface: 185.766	Volume: 350
Hydrophobic surface: 553.531	Hydrophilic surface: 106.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.