MMsINC Database Search


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MMsINC code: MMs01181272

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O1CCOC1CN(C(=O)c1c2c(ncc1)cccc2)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C24H23N3O3/c1-26-18(14-17-6-2-5-9-22(17)26)15-27(16-23-29-12-13-30-23)24(28)20-10-11-25-21-8-4-3-7-19(20)21/h2-11,14,23H,12-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.742 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.43314	SlogP: 4.3674	Reactive groups: 0

Topological Properties
Globularity: 0.144036	Sterimol/B1: 2.22068	Sterimol/B2: 2.65755	Sterimol/B3: 7.04226
Sterimol/B4: 7.59851	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 628.608	Positive charged surface: 436.64	Negative charged surface: 183.918	Volume: 389
Hydrophobic surface: 582.529	Hydrophilic surface: 46.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.