MMsINC Database Search


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MMsINC code: MMs01887586

Type: Tautomer
Formula: C₁₉H₂₅NO₂

SMILES:

OC=1CC(C\C(=N/Cc2ccccc2)\C=1C(=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/h5-7,9-10,22H,4,8,11-13H2,1-3H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0955 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.17464	SlogP: 4.8953	Reactive groups: 1

Topological Properties
Globularity: 0.132257	Sterimol/B1: 3.11422	Sterimol/B2: 4.18925	Sterimol/B3: 4.51476
Sterimol/B4: 7.84987	Sterimol/L: 14.0146

Surface and Volume Properties
Accessible surface: 569.262	Positive charged surface: 363.92	Negative charged surface: 205.341	Volume: 315
Hydrophobic surface: 442.318	Hydrophilic surface: 126.944

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

search links for this molecule:

Parent related molecule:

MMs01887585
IBS-ZINC04638207