MMsINC Database Search


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MMsINC code: MMs00127761

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)NC1CCCCCC1)cccc2)C

InChI:

InChI=1/C19H24N2O3/c1-24-19(23)16-12-21(17-11-7-6-10-15(16)17)13-18(22)20-14-8-4-2-3-5-9-14/h6-7,10-12,14H,2-5,8-9,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1852 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.10945	SlogP: 3.5333	Reactive groups: 0

Topological Properties
Globularity: 0.0850226	Sterimol/B1: 2.47768	Sterimol/B2: 3.87735	Sterimol/B3: 4.17427
Sterimol/B4: 9.5911	Sterimol/L: 16.4863

Surface and Volume Properties
Accessible surface: 605.698	Positive charged surface: 426.485	Negative charged surface: 173.324	Volume: 326.875
Hydrophobic surface: 524.536	Hydrophilic surface: 81.162

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

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Ions/Tautomers related molecules: no related molecules available.