MMsINC Database Search


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MMsINC code: MMs02445070

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

o1c2c(cc(cc2)C(=O)CCN(CC)CC)c2c1cccc2

InChI:

InChI=1/C19H21NO2/c1-3-20(4-2)12-11-17(21)14-9-10-19-16(13-14)15-7-5-6-8-18(15)22-19/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1334 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.41603	SlogP: 4.5006	Reactive groups: 0

Topological Properties
Globularity: 0.0329829	Sterimol/B1: 2.80008	Sterimol/B2: 2.88953	Sterimol/B3: 4.30685
Sterimol/B4: 5.744	Sterimol/L: 18.0081

Surface and Volume Properties
Accessible surface: 574.934	Positive charged surface: 360.925	Negative charged surface: 203.207	Volume: 301.5
Hydrophobic surface: 485.018	Hydrophilic surface: 89.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02445071
NCID-ZINC05159832