MMsINC Database Search


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MMsINC code: MMs01326102

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(OCCC(C)C)=O)-c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-16(2)13-14-27-22(25)20-15-24(18-7-5-4-6-8-18)23-21(20)17-9-11-19(26-3)12-10-17/h4-12,15-16H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6752 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.9255	SlogP: 4.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0312663	Sterimol/B1: 2.36115	Sterimol/B2: 3.86055	Sterimol/B3: 7.00801
Sterimol/B4: 9.82914	Sterimol/L: 17.1039

Surface and Volume Properties
Accessible surface: 688.584	Positive charged surface: 437.388	Negative charged surface: 251.196	Volume: 366.25
Hydrophobic surface: 583.717	Hydrophilic surface: 104.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.