MMsINC Database Search


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MMsINC code: MMs01016265

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CCCCC)cccc2

InChI:

InChI=1/C19H22N2O/c1-2-3-9-14-21-17-13-8-7-12-16(17)20-19(21)18(22)15-10-5-4-6-11-15/h4-8,10-13,18,22H,2-3,9,14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.808 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.62875	SlogP: 4.6701	Reactive groups: 0

Topological Properties
Globularity: 0.121693	Sterimol/B1: 3.28919	Sterimol/B2: 3.80751	Sterimol/B3: 4.26068
Sterimol/B4: 9.16787	Sterimol/L: 15.217

Surface and Volume Properties
Accessible surface: 571.877	Positive charged surface: 350.547	Negative charged surface: 221.33	Volume: 311.875
Hydrophobic surface: 493.504	Hydrophilic surface: 78.373

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

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Ions/Tautomers related molecules: no related molecules available.