MMsINC Database Search


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MMsINC code: MMs01066847

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C19H17N3O/c23-19(22-11-10-14-6-4-5-9-16(14)13-22)18-12-17(20-21-18)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4209 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.36093	SlogP: 3.54157	Reactive groups: 0

Topological Properties
Globularity: 0.0614166	Sterimol/B1: 2.58943	Sterimol/B2: 4.33746	Sterimol/B3: 4.65624
Sterimol/B4: 5.29732	Sterimol/L: 16.6591

Surface and Volume Properties
Accessible surface: 544.856	Positive charged surface: 312.561	Negative charged surface: 232.294	Volume: 298.125
Hydrophobic surface: 462.682	Hydrophilic surface: 82.174

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