MMsINC Database Search


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MMsINC code: MMs01378246

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)CC(C)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H26N2O/c1-15(2)12-17-8-10-18(11-9-17)16(3)24-22(25)13-19-14-23-21-7-5-4-6-20(19)21/h4-11,14-16,23H,12-13H2,1-3H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4481 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -5.99707	SlogP: 4.88174	Reactive groups: 0

Topological Properties
Globularity: 0.0459845	Sterimol/B1: 2.70068	Sterimol/B2: 3.39557	Sterimol/B3: 4.57294
Sterimol/B4: 6.18237	Sterimol/L: 19.9596

Surface and Volume Properties
Accessible surface: 648.821	Positive charged surface: 409.68	Negative charged surface: 235.026	Volume: 355.875
Hydrophobic surface: 515.142	Hydrophilic surface: 133.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.