MMsINC Database Search


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MMsINC code: MMs02811273

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(Cc1nc2c(n1CC(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C19H22N2O/c1-14(2)12-21-17-10-6-5-9-16(17)20-19(21)13-22-18-11-7-4-8-15(18)3/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2183 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.23991	SlogP: 5.11252	Reactive groups: 0

Topological Properties
Globularity: 0.148976	Sterimol/B1: 2.07109	Sterimol/B2: 5.18789	Sterimol/B3: 5.55348
Sterimol/B4: 6.23788	Sterimol/L: 15.7406

Surface and Volume Properties
Accessible surface: 556.789	Positive charged surface: 340.793	Negative charged surface: 215.996	Volume: 308.625
Hydrophobic surface: 490.71	Hydrophilic surface: 66.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.