MMsINC Database Search


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MMsINC code: MMs00608870

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C20H26N2O3/c1-20(2,3)18-13-15(9-11-21-18)19(23)22-10-8-14-6-7-16(24-4)17(12-14)25-5/h6-7,9,11-13H,8,10H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2832 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.1217	SlogP: 3.36877	Reactive groups: 0

Topological Properties
Globularity: 0.0588684	Sterimol/B1: 2.12737	Sterimol/B2: 4.32453	Sterimol/B3: 5.14211
Sterimol/B4: 6.34717	Sterimol/L: 20.2617

Surface and Volume Properties
Accessible surface: 657.284	Positive charged surface: 493.158	Negative charged surface: 164.126	Volume: 351.125
Hydrophobic surface: 536.751	Hydrophilic surface: 120.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.