MMsINC Database Search


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MMsINC code: MMs00753003

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C1CCCC1

InChI:

InChI=1/C19H19N3O/c23-19(14-5-1-2-6-14)20-15-11-9-13(10-12-15)18-21-16-7-3-4-8-17(16)22-18/h3-4,7-12,14H,1-2,5-6H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.763 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -6.03163	SlogP: 4.3586	Reactive groups: 0

Topological Properties
Globularity: 0.0189388	Sterimol/B1: 2.98032	Sterimol/B2: 3.19357	Sterimol/B3: 3.42775
Sterimol/B4: 4.92015	Sterimol/L: 19.1444

Surface and Volume Properties
Accessible surface: 582.664	Positive charged surface: 369.403	Negative charged surface: 213.261	Volume: 303.5
Hydrophobic surface: 513.979	Hydrophilic surface: 68.685

Pharmacophoric Properties
Hydrogen bond donors: 3	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.