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MMsINC code: MMs03755061

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

Oc1c2nc(ccc2ccc1)C(=O)N1CCCN(CC1)CC(OCc1ccccc1)=O

InChI:

InChI=1/C24H25N3O4/c28-21-9-4-8-19-10-11-20(25-23(19)21)24(30)27-13-5-12-26(14-15-27)16-22(29)31-17-18-6-2-1-3-7-18/h1-4,6-11,28H,5,12-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.632 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -4.2291	SlogP: 3.0981	Reactive groups: 1

Topological Properties
Globularity: 0.0574162	Sterimol/B1: 3.23449	Sterimol/B2: 4.37061	Sterimol/B3: 4.57169
Sterimol/B4: 7.67123	Sterimol/L: 18.9131

Surface and Volume Properties
Accessible surface: 690.107	Positive charged surface: 448.534	Negative charged surface: 236.441	Volume: 396.625
Hydrophobic surface: 582.351	Hydrophilic surface: 107.756

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

MMs03755062
PUBCHEM-ZINC06475162