MMsINC Database Search


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MMsINC code: MMs00768231

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(O\N=C(\N)/c1ccc(cc1)C)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H20N2O3/c1-12-4-7-15(8-5-12)18(19)20-23-17(21)11-22-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.093 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.42681	SlogP: 2.85436	Reactive groups: 0

Topological Properties
Globularity: 0.00452269	Sterimol/B1: 2.51234	Sterimol/B2: 2.51475	Sterimol/B3: 3.06835
Sterimol/B4: 5.68632	Sterimol/L: 20.5

Surface and Volume Properties
Accessible surface: 614.016	Positive charged surface: 370.938	Negative charged surface: 243.078	Volume: 311
Hydrophobic surface: 495.89	Hydrophilic surface: 118.126

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.