MMsINC Database Search


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MMsINC code: MMs02682446

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C20H22N2O3/c1-14-12-15-6-4-5-7-17(15)22(14)11-10-21-20(23)16-8-9-18(24-2)19(13-16)25-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.043 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.92341	SlogP: 3.66332	Reactive groups: 0

Topological Properties
Globularity: 0.103276	Sterimol/B1: 2.2155	Sterimol/B2: 2.38018	Sterimol/B3: 6.75952
Sterimol/B4: 7.34078	Sterimol/L: 18.384

Surface and Volume Properties
Accessible surface: 630.046	Positive charged surface: 422.681	Negative charged surface: 201.801	Volume: 337.375
Hydrophobic surface: 564.644	Hydrophilic surface: 65.402

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.