MMsINC Database Search


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MMsINC code: MMs00276550

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CCn1c2c(nc1CCCO)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O2/c1-15-6-4-7-16(14-15)23-13-11-21-18-9-3-2-8-17(18)20-19(21)10-5-12-22/h2-4,6-9,14,22H,5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6247 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.88331	SlogP: 3.61499	Reactive groups: 0

Topological Properties
Globularity: 0.0998174	Sterimol/B1: 2.9819	Sterimol/B2: 4.9363	Sterimol/B3: 5.11138
Sterimol/B4: 7.8298	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 601.174	Positive charged surface: 387.21	Negative charged surface: 213.965	Volume: 319.25
Hydrophobic surface: 517.502	Hydrophilic surface: 83.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.