MMsINC Database Search


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MMsINC code: MMs00086185

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O3/c1-13-8-18-19(9-14(13)2)21(12-20-18)10-15(22)11-24-17-6-4-16(23-3)5-7-17/h4-9,12,15,22H,10-11H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5891 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.33899	SlogP: 3.36804	Reactive groups: 0

Topological Properties
Globularity: 0.046643	Sterimol/B1: 3.46902	Sterimol/B2: 3.63347	Sterimol/B3: 4.11434
Sterimol/B4: 6.27624	Sterimol/L: 19.9136

Surface and Volume Properties
Accessible surface: 610.932	Positive charged surface: 416.348	Negative charged surface: 194.584	Volume: 323.875
Hydrophobic surface: 536.206	Hydrophilic surface: 74.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.