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MMsINC code: MMs01066130

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C24H27N3O4/c1-18-22(17-30-21-5-3-2-4-6-21)26-24(31-18)20-9-7-19(8-10-20)23(28)25-11-12-27-13-15-29-16-14-27/h2-10H,11-17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.399 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -5.50516	SlogP: 3.55742	Reactive groups: 0

Topological Properties
Globularity: 0.0190568	Sterimol/B1: 2.26634	Sterimol/B2: 3.52336	Sterimol/B3: 3.88712
Sterimol/B4: 8.30275	Sterimol/L: 23.5614

Surface and Volume Properties
Accessible surface: 768.411	Positive charged surface: 520.291	Negative charged surface: 248.12	Volume: 412.375
Hydrophobic surface: 670.034	Hydrophilic surface: 98.377

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

MMs01066131
CHEMDIV-ZINC06940984