MMsINC Database Search


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MMsINC code: MMs01181221

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O1CCOC1CN(C(=O)c1cc2c(nc1)cccc2)Cc1n(c2c(c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.896 kcal/mol

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

Topological Properties
Globularity: 0.158354	Sterimol/B1: 2.19436	Sterimol/B2: 6.31643	Sterimol/B3: 7.0634
Sterimol/B4: 7.54072	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 642.575	Positive charged surface: 427.044	Negative charged surface: 205.505	Volume: 388.75
Hydrophobic surface: 585.362	Hydrophilic surface: 57.213

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.