MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00781884

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C19H20N2O2/c1-2-18(22)20-17-9-7-15(8-10-17)19(23)21-12-11-14-5-3-4-6-16(14)13-21/h3-10H,2,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.682 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.78801	SlogP: 3.49997	Reactive groups: 0

Topological Properties
Globularity: 0.0582135	Sterimol/B1: 2.80929	Sterimol/B2: 4.20077	Sterimol/B3: 4.41099
Sterimol/B4: 6.44444	Sterimol/L: 16.9507

Surface and Volume Properties
Accessible surface: 571.891	Positive charged surface: 364.801	Negative charged surface: 207.09	Volume: 305.625
Hydrophobic surface: 474.324	Hydrophilic surface: 97.567

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