MMsINC Database Search


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MMsINC code: MMs00600998

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O3/c1-22-15-9-8-13(11-16(15)23-2)18(21)20-14-7-3-5-12-6-4-10-19-17(12)14/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.19 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.04417	SlogP: 3.5043	Reactive groups: 0

Topological Properties
Globularity: 0.019767	Sterimol/B1: 2.33769	Sterimol/B2: 2.46264	Sterimol/B3: 3.42326
Sterimol/B4: 7.47223	Sterimol/L: 16.2971

Surface and Volume Properties
Accessible surface: 552.936	Positive charged surface: 385.697	Negative charged surface: 162.06	Volume: 292.25
Hydrophobic surface: 487.615	Hydrophilic surface: 65.321

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.