MMsINC Database Search


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MMsINC code: MMs00852476

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCCn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3916 kcal/mol

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

Topological Properties
Globularity: 0.0797464	Sterimol/B1: 2.24324	Sterimol/B2: 3.7236	Sterimol/B3: 5.52074
Sterimol/B4: 8.2508	Sterimol/L: 18.461

Surface and Volume Properties
Accessible surface: 626.089	Positive charged surface: 416.367	Negative charged surface: 204.158	Volume: 336.625
Hydrophobic surface: 557.841	Hydrophilic surface: 68.248

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.