MMsINC Database Search


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MMsINC code: MMs00630642

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(C(=O)NCc1ccncc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O3/c1-12(21-15-5-3-14(20-2)4-6-15)16(19)18-11-13-7-9-17-10-8-13/h3-10,12H,11H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9387 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.49518	SlogP: 2.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0576515	Sterimol/B1: 2.03824	Sterimol/B2: 2.6165	Sterimol/B3: 5.2084
Sterimol/B4: 5.24498	Sterimol/L: 18.3398

Surface and Volume Properties
Accessible surface: 559.144	Positive charged surface: 395.093	Negative charged surface: 164.051	Volume: 280
Hydrophobic surface: 459.677	Hydrophilic surface: 99.467

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.