MMsINC Database Search


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MMsINC code: MMs02693126

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCc1cccnc1

InChI:

InChI=1/C17H18N2O3/c1-21-15-7-5-13(10-16(15)22-2)6-8-17(20)19-12-14-4-3-9-18-11-14/h3-11H,12H2,1-2H3,(H,19,20)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4663 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.64735	SlogP: 2.6948	Reactive groups: 0

Topological Properties
Globularity: 0.0261664	Sterimol/B1: 1.969	Sterimol/B2: 3.5369	Sterimol/B3: 3.70068
Sterimol/B4: 7.5734	Sterimol/L: 17.6895

Surface and Volume Properties
Accessible surface: 586.802	Positive charged surface: 422.257	Negative charged surface: 164.545	Volume: 294.625
Hydrophobic surface: 496.974	Hydrophilic surface: 89.828

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.