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MMsINC code: MMs01069715

Type: Neutral
Formula: C₂₃H₂₅N₃O₅

SMILES:

o1c2c(cccc2)c(NC(=O)c2c(OC)cccc2OC)c1C(=O)N1CCN(CC1)C

InChI:

InChI=1/C23H25N3O5/c1-25-11-13-26(14-12-25)23(28)21-20(15-7-4-5-8-16(15)31-21)24-22(27)19-17(29-2)9-6-10-18(19)30-3/h4-10H,11-14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.675 kcal/mol

Physical Properties
Molecular Weight: 423.469 g/mol	logS: -5.14075	SlogP: 3.0899	Reactive groups: 0

Topological Properties
Globularity: 0.136304	Sterimol/B1: 3.70701	Sterimol/B2: 4.36415	Sterimol/B3: 5.24819
Sterimol/B4: 9.38174	Sterimol/L: 16.2195

Surface and Volume Properties
Accessible surface: 692.413	Positive charged surface: 518.569	Negative charged surface: 169.094	Volume: 398.25
Hydrophobic surface: 617.871	Hydrophilic surface: 74.542

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

MMs01069716
CHEMDIV-ZINC07001780