MMsINC Database Search


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MMsINC code: MMs02807943

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCc2c(C1)cccc2)CC(C)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-15(16-7-3-2-4-8-16)13-19(21)20-12-11-17-9-5-6-10-18(17)14-20/h2-10,15H,11-14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.032 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -3.8354	SlogP: 4.03147	Reactive groups: 0

Topological Properties
Globularity: 0.0781902	Sterimol/B1: 2.13271	Sterimol/B2: 2.9271	Sterimol/B3: 5.25741
Sterimol/B4: 6.67814	Sterimol/L: 15.633

Surface and Volume Properties
Accessible surface: 544.183	Positive charged surface: 345.49	Negative charged surface: 198.693	Volume: 294.875
Hydrophobic surface: 500.851	Hydrophilic surface: 43.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.