MMsINC Database Search


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MMsINC code: MMs01195404

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C22H26N2O2/c1-15(2)23-22(25)13-19(16-9-11-17(26-4)12-10-16)20-14-24(3)21-8-6-5-7-18(20)21/h5-12,14-15,19H,13H2,1-4H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6169 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.00557	SlogP: 4.5927	Reactive groups: 0

Topological Properties
Globularity: 0.221549	Sterimol/B1: 2.60862	Sterimol/B2: 3.69995	Sterimol/B3: 5.99775
Sterimol/B4: 9.55052	Sterimol/L: 16.5162

Surface and Volume Properties
Accessible surface: 653.554	Positive charged surface: 463.195	Negative charged surface: 187.885	Volume: 363.625
Hydrophobic surface: 571.136	Hydrophilic surface: 82.418

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.