MMsINC Database Search


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MMsINC code: MMs00451455

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)CCCCCO

InChI:

InChI=1/C19H23N3O3/c23-9-5-1-4-8-21-12-18(24)22-11-16-14(10-17(22)19(21)25)13-6-2-3-7-15(13)20-16/h2-3,6-7,17,20,23H,1,4-5,8-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.87 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -2.6699	SlogP: 1.69237	Reactive groups: 0

Topological Properties
Globularity: 0.0429862	Sterimol/B1: 2.54999	Sterimol/B2: 3.37283	Sterimol/B3: 3.81553
Sterimol/B4: 8.27953	Sterimol/L: 18.2139

Surface and Volume Properties
Accessible surface: 604.214	Positive charged surface: 422.279	Negative charged surface: 176.092	Volume: 326
Hydrophobic surface: 443.234	Hydrophilic surface: 160.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.