MMsINC Database Search


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MMsINC code: MMs00465964

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1C(CN(C(C)(C)C)C1=O)COc1c2c3c([nH]c2ccc1)cccc3

InChI:

InChI=1/C20H22N2O3/c1-20(2,3)22-11-13(25-19(22)23)12-24-17-10-6-9-16-18(17)14-7-4-5-8-15(14)21-16/h4-10,13,21H,11-12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3008 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.84571	SlogP: 4.3192	Reactive groups: 0

Topological Properties
Globularity: 0.0436668	Sterimol/B1: 2.50213	Sterimol/B2: 4.74417	Sterimol/B3: 4.8288
Sterimol/B4: 6.6702	Sterimol/L: 16.9984

Surface and Volume Properties
Accessible surface: 598.212	Positive charged surface: 362.501	Negative charged surface: 224.111	Volume: 329.75
Hydrophobic surface: 475.07	Hydrophilic surface: 123.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.