MMsINC Database Search


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MMsINC code: MMs00584755

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CCCCC1)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H21NO/c21-19(20-17-10-2-1-3-11-17)14-13-16-9-6-8-15-7-4-5-12-18(15)16/h4-9,12-14,17H,1-3,10-11H2,(H,20,21)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9586 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.38585	SlogP: 4.3019	Reactive groups: 0

Topological Properties
Globularity: 0.0271729	Sterimol/B1: 3.14768	Sterimol/B2: 3.21918	Sterimol/B3: 3.49964
Sterimol/B4: 6.73156	Sterimol/L: 17.57

Surface and Volume Properties
Accessible surface: 558.193	Positive charged surface: 334.964	Negative charged surface: 212.158	Volume: 295.125
Hydrophobic surface: 515.36	Hydrophilic surface: 42.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.