MMsINC Database Search


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MMsINC code: MMs00614325

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20N2O3/c1-18(2,3)14-7-4-12(5-8-14)17(23)20-19-11-13-6-9-15(21)10-16(13)22/h4-11,21-22H,1-3H3,(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.154 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.83383	SlogP: 3.1592	Reactive groups: 0

Topological Properties
Globularity: 0.0188847	Sterimol/B1: 2.36255	Sterimol/B2: 3.80903	Sterimol/B3: 4.44787
Sterimol/B4: 4.88549	Sterimol/L: 19.2414

Surface and Volume Properties
Accessible surface: 580.194	Positive charged surface: 361.538	Negative charged surface: 218.656	Volume: 307.5
Hydrophobic surface: 373.855	Hydrophilic surface: 206.339

Pharmacophoric Properties
Hydrogen bond donors: 3	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.