MMsINC Database Search


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MMsINC code: MMs01149861

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C24H25N3O4/c1-29-20-9-7-18(8-10-20)21-17-22(27(25-21)19-5-3-2-4-6-19)23(28)26-13-11-24(12-14-26)30-15-16-31-24/h2-10,17H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.617 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -5.21987	SlogP: 3.527	Reactive groups: 0

Topological Properties
Globularity: 0.049733	Sterimol/B1: 3.06339	Sterimol/B2: 3.20363	Sterimol/B3: 3.60118
Sterimol/B4: 11.9425	Sterimol/L: 16.5331

Surface and Volume Properties
Accessible surface: 692.273	Positive charged surface: 475.318	Negative charged surface: 216.954	Volume: 399.5
Hydrophobic surface: 626.632	Hydrophilic surface: 65.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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.