MMsINC Database Search


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MMsINC code: MMs01195066

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C22H26N2O2/c1-16-8-10-17(11-9-16)19(14-22(25)23-12-13-26-3)20-15-24(2)21-7-5-4-6-18(20)21/h4-11,15,19H,12-14H2,1-3H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5188 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -3.91733	SlogP: 4.13052	Reactive groups: 0

Topological Properties
Globularity: 0.17058	Sterimol/B1: 1.969	Sterimol/B2: 4.94011	Sterimol/B3: 4.98083
Sterimol/B4: 11.0275	Sterimol/L: 16.4949

Surface and Volume Properties
Accessible surface: 674.71	Positive charged surface: 486.131	Negative charged surface: 183.83	Volume: 363.5
Hydrophobic surface: 626.33	Hydrophilic surface: 48.38

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.