MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00140748

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc(cc(C)c1C)C

InChI:

InChI=1/C19H22N2O2/c1-13-8-14(2)15(3)19(9-13)23-11-16(22)10-21-12-20-17-6-4-5-7-18(17)21/h4-9,12,16,22H,10-11H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8266 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.44908	SlogP: 3.66786	Reactive groups: 0

Topological Properties
Globularity: 0.0864879	Sterimol/B1: 2.05382	Sterimol/B2: 3.69253	Sterimol/B3: 5.25709
Sterimol/B4: 7.39061	Sterimol/L: 17.1778

Surface and Volume Properties
Accessible surface: 592.932	Positive charged surface: 380.871	Negative charged surface: 212.061	Volume: 316
Hydrophobic surface: 529.396	Hydrophilic surface: 63.536

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.