MMsINC Database Search


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MMsINC code: MMs02735991

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)C(C)C)-c1cccc(C)c1C)=O

InChI:

InChI=1/C22H24N2O3/c1-14(2)19-13-21(24(23-19)20-11-6-8-15(3)16(20)4)27-22(25)17-9-7-10-18(12-17)26-5/h6-14H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.36581	SlogP: 4.84034	Reactive groups: 0

Topological Properties
Globularity: 0.0605534	Sterimol/B1: 2.66141	Sterimol/B2: 2.6694	Sterimol/B3: 4.49702
Sterimol/B4: 10.7703	Sterimol/L: 17.1588

Surface and Volume Properties
Accessible surface: 659.208	Positive charged surface: 419.105	Negative charged surface: 240.103	Volume: 367
Hydrophobic surface: 574.499	Hydrophilic surface: 84.709

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.