MMsINC Database Search


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MMsINC code: MMs00632565

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CC(CC)C)cccc2

InChI:

InChI=1/C19H22N2O/c1-3-14(2)13-21-17-12-8-7-11-16(17)20-19(21)18(22)15-9-5-4-6-10-15/h4-12,14,18,22H,3,13H2,1-2H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2474 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.3153	SlogP: 4.526	Reactive groups: 0

Topological Properties
Globularity: 0.202963	Sterimol/B1: 2.46633	Sterimol/B2: 3.26863	Sterimol/B3: 4.74152
Sterimol/B4: 9.21834	Sterimol/L: 13.0855

Surface and Volume Properties
Accessible surface: 529.076	Positive charged surface: 311.103	Negative charged surface: 217.973	Volume: 306.75
Hydrophobic surface: 435.587	Hydrophilic surface: 93.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.