MMsINC Database Search


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MMsINC code: MMs00139047

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1cc(OC)ccc1

InChI:

InChI=1/C19H22N2O3/c1-13-7-18-19(8-14(13)2)21(12-20-18)10-15(22)11-24-17-6-4-5-16(9-17)23-3/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)=90.5775 kcal/mol

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

Topological Properties
Globularity: 0.0453718	Sterimol/B1: 2.92578	Sterimol/B2: 3.48156	Sterimol/B3: 4.58728
Sterimol/B4: 6.49143	Sterimol/L: 19.4799

Surface and Volume Properties
Accessible surface: 611.505	Positive charged surface: 416.848	Negative charged surface: 194.657	Volume: 325.25
Hydrophobic surface: 536.631	Hydrophilic surface: 74.874

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.