MMsINC Database Search


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MMsINC code: MMs00654766

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)c1cccnc1)C

InChI:

InChI=1/C16H18N2O3/c1-11(18-16(19)13-5-4-8-17-10-13)12-6-7-14(20-2)15(9-12)21-3/h4-11H,1-3H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8857 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.46874	SlogP: 2.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0843783	Sterimol/B1: 2.09073	Sterimol/B2: 2.9237	Sterimol/B3: 5.69168
Sterimol/B4: 6.56811	Sterimol/L: 15.5126

Surface and Volume Properties
Accessible surface: 542.171	Positive charged surface: 399.35	Negative charged surface: 142.821	Volume: 280.625
Hydrophobic surface: 454.261	Hydrophilic surface: 87.91

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.