MMsINC Database Search


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MMsINC code: MMs03069053

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

OC(=O)c1c2n(cc1-c1ccc(cc1)CCCC)C=CC=C2

InChI:

InChI=1/C19H19NO2/c1-2-3-6-14-8-10-15(11-9-14)16-13-20-12-5-4-7-17(20)18(16)19(21)22/h4-5,7-13H,2-3,6H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6118 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.19118	SlogP: 4.69337	Reactive groups: 0

Topological Properties
Globularity: 0.0396234	Sterimol/B1: 2.53537	Sterimol/B2: 3.56752	Sterimol/B3: 4.50516
Sterimol/B4: 6.3049	Sterimol/L: 18.351

Surface and Volume Properties
Accessible surface: 568.121	Positive charged surface: 326.934	Negative charged surface: 241.187	Volume: 300.5
Hydrophobic surface: 448.804	Hydrophilic surface: 119.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03069054
PUBCHEM-ZINC03748595