MMsINC Database Search


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MMsINC code: MMs02584642

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(O)cc1

InChI:

InChI=1/C18H18N2O3/c1-12(21)20-18(14-3-7-15(22)8-4-14)11-17(19-20)13-5-9-16(23-2)10-6-13/h3-10,18,22H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1494 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.45751	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0864107	Sterimol/B1: 2.14117	Sterimol/B2: 3.90651	Sterimol/B3: 4.0293
Sterimol/B4: 8.7071	Sterimol/L: 16.4589

Surface and Volume Properties
Accessible surface: 567.152	Positive charged surface: 366.897	Negative charged surface: 200.256	Volume: 302.25
Hydrophobic surface: 464.578	Hydrophilic surface: 102.574

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.