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MMsINC code: MMs00518835

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

Oc1cc2c(n(c(CN(C)C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.812 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.76401	SlogP: 3.8408	Reactive groups: 0

Topological Properties
Globularity: 0.126889	Sterimol/B1: 2.80956	Sterimol/B2: 4.61713	Sterimol/B3: 4.79698
Sterimol/B4: 8.47083	Sterimol/L: 15.3544

Surface and Volume Properties
Accessible surface: 592.399	Positive charged surface: 397.026	Negative charged surface: 190.243	Volume: 335.375
Hydrophobic surface: 479.377	Hydrophilic surface: 113.022

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

MMs00518836
CHEMBLOCK-ZINC01421880