MMsINC Database Search


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MMsINC code: MMs00086177

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)CC(O)Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-8-18-19(9-15(14)2)21(13-20-18)10-17(22)12-23-11-16-6-4-3-5-7-16/h3-9,13,17,22H,10-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8024 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.35443	SlogP: 3.76364	Reactive groups: 0

Topological Properties
Globularity: 0.0654756	Sterimol/B1: 2.5856	Sterimol/B2: 3.45681	Sterimol/B3: 4.54093
Sterimol/B4: 6.63245	Sterimol/L: 17.8298

Surface and Volume Properties
Accessible surface: 601.601	Positive charged surface: 392.23	Negative charged surface: 209.37	Volume: 319.25
Hydrophobic surface: 532.224	Hydrophilic surface: 69.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.