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MMsINC code: MMs00880002

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CCN(C)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H26N2O3/c1-5-26-22(25)21-16(2)24(17-9-7-6-8-10-17)20-12-11-18(15-19(20)21)27-14-13-23(3)4/h6-12,15H,5,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.286 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.36325	SlogP: 4.05602	Reactive groups: 0

Topological Properties
Globularity: 0.0605327	Sterimol/B1: 2.44615	Sterimol/B2: 2.53063	Sterimol/B3: 4.68444
Sterimol/B4: 12.4073	Sterimol/L: 16.4413

Surface and Volume Properties
Accessible surface: 693.971	Positive charged surface: 483.953	Negative charged surface: 204.625	Volume: 374.25
Hydrophobic surface: 627.03	Hydrophilic surface: 66.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00880003
CHEMDIV-ZINC02479340