MMsINC Database Search


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MMsINC code: MMs01177061

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)CCC)-c1ccc(cc1C)C)=O

InChI:

InChI=1/C22H24N2O3/c1-5-7-18-14-21(24(23-18)20-11-10-15(2)12-16(20)3)27-22(25)17-8-6-9-19(13-17)26-4/h6,8-14H,5,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.146 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.67926	SlogP: 4.66941	Reactive groups: 0

Topological Properties
Globularity: 0.0460871	Sterimol/B1: 2.34942	Sterimol/B2: 2.69419	Sterimol/B3: 4.63958
Sterimol/B4: 12.3492	Sterimol/L: 17.1203

Surface and Volume Properties
Accessible surface: 677.714	Positive charged surface: 444.387	Negative charged surface: 233.326	Volume: 367.5
Hydrophobic surface: 614.502	Hydrophilic surface: 63.212

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.