MMsINC Database Search


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MMsINC code: MMs00454045

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc2N(CC)C(=O)C=C(Nc3ccccc3)c2cc1

InChI:

InChI=1/C18H18N2O2/c1-3-20-17-11-14(22-2)9-10-15(17)16(12-18(20)21)19-13-7-5-4-6-8-13/h4-12,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0376 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.14314	SlogP: 3.5147	Reactive groups: 0

Topological Properties
Globularity: 0.101863	Sterimol/B1: 3.05521	Sterimol/B2: 3.92941	Sterimol/B3: 4.39433
Sterimol/B4: 8.33885	Sterimol/L: 14.595

Surface and Volume Properties
Accessible surface: 528.273	Positive charged surface: 350.118	Negative charged surface: 178.155	Volume: 289.5
Hydrophobic surface: 440.71	Hydrophilic surface: 87.563

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