MMsINC Database Search


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MMsINC code: MMs02011193

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H24N2O2/c1-4-14-9-7-8-12-21(14)19(23)18(22)17-13(2)20(3)16-11-6-5-10-15(16)17/h5-6,10-11,14H,4,7-9,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4954 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.5368	SlogP: 3.81972	Reactive groups: 0

Topological Properties
Globularity: 0.135238	Sterimol/B1: 2.45385	Sterimol/B2: 3.92988	Sterimol/B3: 5.47864
Sterimol/B4: 6.28974	Sterimol/L: 14.083

Surface and Volume Properties
Accessible surface: 551.966	Positive charged surface: 371.842	Negative charged surface: 175.935	Volume: 317
Hydrophobic surface: 481.749	Hydrophilic surface: 70.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.