MMsINC Database Search


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MMsINC code: MMs00787353

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O\N=C(/N)\c1ccccc1)=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.3 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.63944	SlogP: 2.54594	Reactive groups: 0

Topological Properties
Globularity: 0.0050091	Sterimol/B1: 2.09055	Sterimol/B2: 2.51231	Sterimol/B3: 2.51591
Sterimol/B4: 7.62663	Sterimol/L: 18.45

Surface and Volume Properties
Accessible surface: 584.91	Positive charged surface: 354.254	Negative charged surface: 230.656	Volume: 297
Hydrophobic surface: 476.411	Hydrophilic surface: 108.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.