MMsINC Database Search


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MMsINC code: MMs01820319

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1c(c2c(nc1C)CC(C=C2NO)(C)C)-c1ccccc1)CC

InChI:

InChI=1/C21H24N2O3/c1-5-26-20(24)17-13(2)22-15-11-21(3,4)12-16(23-25)19(15)18(17)14-9-7-6-8-10-14/h6-10,12,23,25H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.374 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.86428	SlogP: 4.13569	Reactive groups: 0

Topological Properties
Globularity: 0.138483	Sterimol/B1: 2.23116	Sterimol/B2: 4.62117	Sterimol/B3: 5.54305
Sterimol/B4: 7.5088	Sterimol/L: 15.1495

Surface and Volume Properties
Accessible surface: 599.83	Positive charged surface: 408.022	Negative charged surface: 191.251	Volume: 349.25
Hydrophobic surface: 455.351	Hydrophilic surface: 144.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.