MMsINC Database Search


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MMsINC code: MMs03258112

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C19H24N2O3/c1-13-7-14(2)11-21(10-13)18(22)12-24-19(23)8-15-9-20-17-6-4-3-5-16(15)17/h3-6,9,13-14,20H,7-8,10-12H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7198 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -3.34225	SlogP: 2.75807	Reactive groups: 1

Topological Properties
Globularity: 0.0681689	Sterimol/B1: 1.969	Sterimol/B2: 4.08213	Sterimol/B3: 5.17216
Sterimol/B4: 7.06063	Sterimol/L: 18.1925

Surface and Volume Properties
Accessible surface: 617.198	Positive charged surface: 417.466	Negative charged surface: 196.521	Volume: 327.25
Hydrophobic surface: 460.268	Hydrophilic surface: 156.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.