MMsINC Database Search


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MMsINC code: MMs01157436

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H27N3O3/c1-16-7-5-9-20(11-16)27-23(24(28)26-14-17(2)30-18(3)15-26)13-22(25-27)19-8-6-10-21(12-19)29-4/h5-13,17-18H,14-15H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.028 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.59723	SlogP: 4.10572	Reactive groups: 0

Topological Properties
Globularity: 0.0868098	Sterimol/B1: 2.33579	Sterimol/B2: 2.5199	Sterimol/B3: 5.56192
Sterimol/B4: 11.9552	Sterimol/L: 18.1458

Surface and Volume Properties
Accessible surface: 713.734	Positive charged surface: 483.859	Negative charged surface: 229.874	Volume: 402.75
Hydrophobic surface: 615.946	Hydrophilic surface: 97.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.