MMsINC Database Search


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MMsINC code: MMs00632568

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4303 kcal/mol

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

Topological Properties
Globularity: 0.174376	Sterimol/B1: 2.24172	Sterimol/B2: 4.03069	Sterimol/B3: 4.0574
Sterimol/B4: 9.67663	Sterimol/L: 13.8227

Surface and Volume Properties
Accessible surface: 546.51	Positive charged surface: 323.472	Negative charged surface: 223.038	Volume: 309.125
Hydrophobic surface: 460.498	Hydrophilic surface: 86.012

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.