MMsINC Database Search


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MMsINC code: MMs00648197

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C22H24N2O3/c1-4-15-7-9-16(10-8-15)24-21-18-13-17(26-5-2)11-12-20(18)23-14-19(21)22(25)27-6-3/h7-14H,4-6H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.069 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.66941	SlogP: 5.11617	Reactive groups: 0

Topological Properties
Globularity: 0.0927183	Sterimol/B1: 2.50155	Sterimol/B2: 2.66152	Sterimol/B3: 5.17793
Sterimol/B4: 11.2887	Sterimol/L: 18.0572

Surface and Volume Properties
Accessible surface: 680.59	Positive charged surface: 477.512	Negative charged surface: 199.886	Volume: 366.25
Hydrophobic surface: 544.899	Hydrophilic surface: 135.691

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.