MMsINC Database Search


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MMsINC code: MMs01017409

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCn1c2cc(C)c(cc2nc1C)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H26N2O2/c1-6-7-18-8-9-21(22(14-18)25-5)26-11-10-24-17(4)23-19-12-15(2)16(3)13-20(19)24/h6-9,12-14H,10-11H2,1-5H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4068 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.96091	SlogP: 5.34866	Reactive groups: 0

Topological Properties
Globularity: 0.127438	Sterimol/B1: 2.2957	Sterimol/B2: 3.92069	Sterimol/B3: 5.96105
Sterimol/B4: 8.42935	Sterimol/L: 18.4272

Surface and Volume Properties
Accessible surface: 681.931	Positive charged surface: 452.037	Negative charged surface: 229.893	Volume: 368
Hydrophobic surface: 627.649	Hydrophilic surface: 54.282

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.