MMsINC Database Search


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MMsINC code: MMs00632622

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

o1c2ncnc(N3CCCC3)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H19N3O/c1-3-9-16(10-4-1)18-19-21(25-13-7-8-14-25)23-15-24-22(19)26-20(18)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.318 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -8.11018	SlogP: 5.157	Reactive groups: 0

Topological Properties
Globularity: 0.109776	Sterimol/B1: 2.56357	Sterimol/B2: 3.49063	Sterimol/B3: 3.79326
Sterimol/B4: 9.68907	Sterimol/L: 15.1675

Surface and Volume Properties
Accessible surface: 570.709	Positive charged surface: 399.036	Negative charged surface: 168.646	Volume: 337.125
Hydrophobic surface: 474.826	Hydrophilic surface: 95.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.