MMsINC Database Search


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MMsINC code: MMs02645476

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCc1ncccc1)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O/c22-18(21-13-15-7-3-4-11-19-15)10-5-6-14-12-20-17-9-2-1-8-16(14)17/h1-4,7-9,11-12,20H,5-6,10,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7633 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -2.62875	SlogP: 3.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0311748	Sterimol/B1: 2.54176	Sterimol/B2: 3.11063	Sterimol/B3: 3.73472
Sterimol/B4: 6.92618	Sterimol/L: 18.9552

Surface and Volume Properties
Accessible surface: 584.867	Positive charged surface: 380.659	Negative charged surface: 199.488	Volume: 298.75
Hydrophobic surface: 472.45	Hydrophilic surface: 112.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.