MMsINC Database Search


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MMsINC code: MMs03111481

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

OC=1CC(C\C(=N/CCC)\C=1C(=O)CCC)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,22H,3-4,8,11-13H2,1-2H3/b20-16+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9128 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.40744	SlogP: 4.5963	Reactive groups: 1

Topological Properties
Globularity: 0.094953	Sterimol/B1: 3.06537	Sterimol/B2: 4.33967	Sterimol/B3: 4.63426
Sterimol/B4: 7.70999	Sterimol/L: 16.7886

Surface and Volume Properties
Accessible surface: 599.09	Positive charged surface: 390.827	Negative charged surface: 208.264	Volume: 320.125
Hydrophobic surface: 486.908	Hydrophilic surface: 112.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03111482 PUBCHEM-ZINC04285010	MMs03111483 PUBCHEM-ZINC04285010	MMs03111484 PUBCHEM-ZINC04285010
MMs03111485 PUBCHEM-ZINC04285010