MMsINC Database Search


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MMsINC code: MMs01956016

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1cccc(-c2nc(OCC)c3c(n2)cccc3)c1O

InChI:

InChI=1/C17H16N2O3/c1-3-22-17-11-7-4-5-9-13(11)18-16(19-17)12-8-6-10-14(21-2)15(12)20/h4-10,20H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8326 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.19736	SlogP: 3.4097	Reactive groups: 0

Topological Properties
Globularity: 0.011501	Sterimol/B1: 2.30544	Sterimol/B2: 2.37376	Sterimol/B3: 2.38142
Sterimol/B4: 9.68731	Sterimol/L: 15.3247

Surface and Volume Properties
Accessible surface: 541.71	Positive charged surface: 365.036	Negative charged surface: 165.857	Volume: 284.875
Hydrophobic surface: 449.864	Hydrophilic surface: 91.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.