MMsINC Database Search


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MMsINC code: MMs00102566

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1Nc2c(cc(cc2)C)C(N1CC(OC)=O)c1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)20(18(22)19-15)11-16(21)23-2/h3-10,17H,11H2,1-2H3,(H,19,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5045 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.09459	SlogP: 3.20042	Reactive groups: 1

Topological Properties
Globularity: 0.227805	Sterimol/B1: 2.41951	Sterimol/B2: 4.2512	Sterimol/B3: 5.90574
Sterimol/B4: 7.01773	Sterimol/L: 14.7012

Surface and Volume Properties
Accessible surface: 548.609	Positive charged surface: 354.541	Negative charged surface: 194.069	Volume: 300.5
Hydrophobic surface: 450.352	Hydrophilic surface: 98.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.