MMsINC Database Search


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MMsINC code: MMs01887585

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O=C1CC(C\C(=N/Cc2ccccc2)\C1C(=O)CCC)(C)C

InChI:

InChI=1/C19H25NO2/c1-4-8-16(21)18-15(11-19(2,3)12-17(18)22)20-13-14-9-6-5-7-10-14/h5-7,9-10,18H,4,8,11-13H2,1-3H3/b20-15+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.787 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.07298	SlogP: 4.2685	Reactive groups: 1

Topological Properties
Globularity: 0.160694	Sterimol/B1: 2.29357	Sterimol/B2: 3.67433	Sterimol/B3: 3.89859
Sterimol/B4: 11.5553	Sterimol/L: 13.4919

Surface and Volume Properties
Accessible surface: 580.759	Positive charged surface: 377.052	Negative charged surface: 203.707	Volume: 316.875
Hydrophobic surface: 472.615	Hydrophilic surface: 108.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01887586 IBS-ZINC04638207	MMs01887588 IBS-ZINC04638207	MMs01887587 IBS-ZINC04638207
MMs01887589 IBS-ZINC04638207