MMsINC Database Search


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MMsINC code: MMs01207664

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(ccc1OCC(=O)NCCC)C)cc(cc2)C

InChI:

InChI=1/C20H22N2O3/c1-4-9-21-19(23)12-24-17-7-5-13(2)10-15(17)20-22-16-11-14(3)6-8-18(16)25-20/h5-8,10-11H,4,9,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2051 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.40032	SlogP: 4.01664	Reactive groups: 0

Topological Properties
Globularity: 0.0116321	Sterimol/B1: 2.37962	Sterimol/B2: 2.51581	Sterimol/B3: 4.61945
Sterimol/B4: 9.88283	Sterimol/L: 17.6889

Surface and Volume Properties
Accessible surface: 645.609	Positive charged surface: 435.41	Negative charged surface: 210.2	Volume: 334.875
Hydrophobic surface: 543.919	Hydrophilic surface: 101.69

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.