MMsINC Database Search


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MMsINC code: MMs03191963

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(O\N=C(/N)\c1ccccc1)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-12-8-9-15(10-13(12)2)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)=112.708 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.95289	SlogP: 2.54594	Reactive groups: 0

Topological Properties
Globularity: 0.00415536	Sterimol/B1: 2.37855	Sterimol/B2: 2.51222	Sterimol/B3: 3.16151
Sterimol/B4: 5.39673	Sterimol/L: 19.3538

Surface and Volume Properties
Accessible surface: 586.996	Positive charged surface: 345.885	Negative charged surface: 241.111	Volume: 292.5
Hydrophobic surface: 466.824	Hydrophilic surface: 120.172

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.