MMsINC Database Search


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MMsINC code: MMs03429110

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(cc(c2)C)C)=C1NC(=O)C

InChI:

InChI=1/C19H24N2O2/c1-6-16-13(4)20-19(23)18(21-14(5)22)17(16)10-15-8-11(2)7-12(3)9-15/h7-9H,6,10H2,1-5H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.867 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -4.56095	SlogP: 3.04991	Reactive groups: 0

Topological Properties
Globularity: 0.187264	Sterimol/B1: 2.28582	Sterimol/B2: 5.44637	Sterimol/B3: 5.56785
Sterimol/B4: 7.29214	Sterimol/L: 12.7767

Surface and Volume Properties
Accessible surface: 546.282	Positive charged surface: 333.533	Negative charged surface: 212.749	Volume: 320.625
Hydrophobic surface: 432.458	Hydrophilic surface: 113.824

Pharmacophoric Properties
Hydrogen bond donors: 2	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.