MMsINC Database Search


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MMsINC code: MMs01247927

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(Cc1nc2c(n1CCCCC)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.663 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.90811	SlogP: 5.3383	Reactive groups: 0

Topological Properties
Globularity: 0.100136	Sterimol/B1: 2.10945	Sterimol/B2: 3.42595	Sterimol/B3: 3.76571
Sterimol/B4: 10.3812	Sterimol/L: 15.6653

Surface and Volume Properties
Accessible surface: 583.777	Positive charged surface: 367.329	Negative charged surface: 216.449	Volume: 312.125
Hydrophobic surface: 525.468	Hydrophilic surface: 58.309

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.