MMsINC Database Search


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MMsINC code: MMs00746218

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCCC)cc3)c(cc1)C)cccc2

InChI:

InChI=1/C24H22N2O3/c1-3-14-28-19-12-10-17(11-13-19)23(27)25-21-15-18(9-8-16(21)2)24-26-20-6-4-5-7-22(20)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.724 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.41037	SlogP: 5.84432	Reactive groups: 0

Topological Properties
Globularity: 0.0123353	Sterimol/B1: 2.51605	Sterimol/B2: 3.91882	Sterimol/B3: 5.28368
Sterimol/B4: 7.03648	Sterimol/L: 22.4975

Surface and Volume Properties
Accessible surface: 705.882	Positive charged surface: 428.303	Negative charged surface: 277.579	Volume: 381.5
Hydrophobic surface: 608.304	Hydrophilic surface: 97.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.