MMsINC Database Search


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MMsINC code: MMs01505458

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(C)c(COc2ccc(cc2)CC(=O)NCc2ccc(cc2)C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5801 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.92571	SlogP: 4.57053	Reactive groups: 0

Topological Properties
Globularity: 0.0348592	Sterimol/B1: 3.40853	Sterimol/B2: 3.81911	Sterimol/B3: 4.39592
Sterimol/B4: 5.37099	Sterimol/L: 22.3266

Surface and Volume Properties
Accessible surface: 704.467	Positive charged surface: 418.143	Negative charged surface: 286.324	Volume: 366.5
Hydrophobic surface: 621.883	Hydrophilic surface: 82.584

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.