MMsINC Database Search


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MMsINC code: MMs00984370

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(N1CC(CC(C1)C)C)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-16-12-17(2)15-22(14-16)20(23)19(21-10-6-7-11-21)13-18-8-4-3-5-9-18/h3-11,16-17,19H,12-15H2,1-2H3/t16-,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.02 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -2.77575	SlogP: 3.87187	Reactive groups: 0

Topological Properties
Globularity: 0.111328	Sterimol/B1: 3.31674	Sterimol/B2: 3.63819	Sterimol/B3: 3.89804
Sterimol/B4: 5.94566	Sterimol/L: 15.676

Surface and Volume Properties
Accessible surface: 531.143	Positive charged surface: 372.209	Negative charged surface: 158.934	Volume: 324.875
Hydrophobic surface: 471.439	Hydrophilic surface: 59.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.