MMsINC Database Search


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MMsINC code: MMs01016312

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C(C)c1nc2c(n1CCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O/c1-4-12-21-18-11-6-5-10-17(18)20-19(21)15(3)22-16-9-7-8-14(2)13-16/h5-11,13,15H,4,12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2235 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.6788	SlogP: 5.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0788508	Sterimol/B1: 2.21689	Sterimol/B2: 2.93193	Sterimol/B3: 4.32827
Sterimol/B4: 8.95014	Sterimol/L: 15.5543

Surface and Volume Properties
Accessible surface: 575.59	Positive charged surface: 350.352	Negative charged surface: 225.238	Volume: 313.5
Hydrophobic surface: 507.834	Hydrophilic surface: 67.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.