MMsINC Database Search


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MMsINC code: MMs03688763

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(\N=C\2/c3c(N(C(C)C)C/2=O)cccc3)cc1

InChI:

InChI=1/C18H18N2O2/c1-12(2)20-16-7-5-4-6-15(16)17(18(20)21)19-13-8-10-14(22-3)11-9-13/h4-12H,1-3H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.544 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.55816	SlogP: 3.571	Reactive groups: 0

Topological Properties
Globularity: 0.0699995	Sterimol/B1: 2.29733	Sterimol/B2: 2.81472	Sterimol/B3: 4.92082
Sterimol/B4: 7.78978	Sterimol/L: 15.8365

Surface and Volume Properties
Accessible surface: 545.518	Positive charged surface: 356.83	Negative charged surface: 188.688	Volume: 292.125
Hydrophobic surface: 469.851	Hydrophilic surface: 75.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.