MMsINC Database Search


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MMsINC code: MMs00259924

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(CCCNc1nc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C19H21N3O/c1-2-23-14-8-13-20-19-16-11-6-7-12-17(16)21-18(22-19)15-9-4-3-5-10-15/h3-7,9-12H,2,8,13-14H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0177 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.59942	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0105806	Sterimol/B1: 2.37502	Sterimol/B2: 2.37563	Sterimol/B3: 6.64297
Sterimol/B4: 7.30961	Sterimol/L: 17.2593

Surface and Volume Properties
Accessible surface: 618.141	Positive charged surface: 402.277	Negative charged surface: 204.456	Volume: 318
Hydrophobic surface: 542.979	Hydrophilic surface: 75.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.