MMsINC Database Search


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MMsINC code: MMs00329658

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cn1c2c(nc1CCC)cccc2

InChI:

InChI=1/C19H22N2O2/c1-4-7-19-20-15-8-5-6-9-16(15)21(19)13-14-10-11-17(22-2)18(12-14)23-3/h5-6,8-12H,4,7,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0279 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.27653	SlogP: 4.32067	Reactive groups: 0

Topological Properties
Globularity: 0.127213	Sterimol/B1: 2.00619	Sterimol/B2: 3.22738	Sterimol/B3: 4.36348
Sterimol/B4: 10.1052	Sterimol/L: 13.6226

Surface and Volume Properties
Accessible surface: 570.117	Positive charged surface: 411.929	Negative charged surface: 158.188	Volume: 316.375
Hydrophobic surface: 498.637	Hydrophilic surface: 71.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.