MMsINC Database Search


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MMsINC code: MMs00422766

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ccc(nc1)C)c1cc(ccc1)C

InChI:

InChI=1/C19H23N3O3/c1-14-5-3-6-17(11-14)25-13-18(23)20-9-4-10-21-19(24)16-8-7-15(2)22-12-16/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0746 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.27924	SlogP: 2.01354	Reactive groups: 0

Topological Properties
Globularity: 0.00477601	Sterimol/B1: 2.37854	Sterimol/B2: 2.51236	Sterimol/B3: 3.62165
Sterimol/B4: 5.33978	Sterimol/L: 23.8873

Surface and Volume Properties
Accessible surface: 676.158	Positive charged surface: 446.545	Negative charged surface: 229.613	Volume: 340.125
Hydrophobic surface: 558.339	Hydrophilic surface: 117.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.