MMsINC Database Search


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MMsINC code: MMs00799359

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)COc1ccccc1)cccc2

InChI:

InChI=1/C22H18N2O3/c25-21(15-26-18-6-2-1-3-7-18)23-14-16-10-12-17(13-11-16)22-24-19-8-4-5-9-20(19)27-22/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.76 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.6914	SlogP: 4.4564	Reactive groups: 0

Topological Properties
Globularity: 0.032993	Sterimol/B1: 2.96974	Sterimol/B2: 3.95548	Sterimol/B3: 3.95889
Sterimol/B4: 6.36322	Sterimol/L: 22.3526

Surface and Volume Properties
Accessible surface: 673.856	Positive charged surface: 388.644	Negative charged surface: 285.212	Volume: 346.25
Hydrophobic surface: 569.107	Hydrophilic surface: 104.749

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.