MMsINC Database Search


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MMsINC code: MMs00318667

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1ccccc1C

InChI:

InChI=1/C19H23N3O/c1-14-8-5-6-12-17(14)22-18-16(11-7-13-20-18)19(23)21-15-9-3-2-4-10-15/h5-8,11-13,15H,2-4,9-10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6255 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.83606	SlogP: 4.19612	Reactive groups: 0

Topological Properties
Globularity: 0.045845	Sterimol/B1: 2.21077	Sterimol/B2: 2.67357	Sterimol/B3: 4.41026
Sterimol/B4: 9.23126	Sterimol/L: 16.5626

Surface and Volume Properties
Accessible surface: 577.486	Positive charged surface: 404.531	Negative charged surface: 172.956	Volume: 317.625
Hydrophobic surface: 542.753	Hydrophilic surface: 34.733

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.