MMsINC Database Search


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MMsINC code: MMs00093297

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(OC(=O)C)Cn1c2c(nc1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C19H20N2O3/c1-14-6-5-7-16(10-14)23-12-17(24-15(2)22)11-21-13-20-18-8-3-4-9-19(18)21/h3-10,13,17H,11-12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3465 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.43276	SlogP: 3.62182	Reactive groups: 0

Topological Properties
Globularity: 0.0663389	Sterimol/B1: 3.06212	Sterimol/B2: 3.79676	Sterimol/B3: 4.49117
Sterimol/B4: 5.56355	Sterimol/L: 17.3184

Surface and Volume Properties
Accessible surface: 590.601	Positive charged surface: 371.254	Negative charged surface: 219.346	Volume: 320.125
Hydrophobic surface: 536.929	Hydrophilic surface: 53.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.