MMsINC Database Search


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MMsINC code: MMs00281695

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

OCCNc1nc2c(n1CC(=O)c1ccc(cc1)CC)cccc2

InChI:

InChI=1/C19H21N3O2/c1-2-14-7-9-15(10-8-14)18(24)13-22-17-6-4-3-5-16(17)21-19(22)20-11-12-23/h3-10,23H,2,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3512 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.98264	SlogP: 3.15217	Reactive groups: 0

Topological Properties
Globularity: 0.0598978	Sterimol/B1: 3.4697	Sterimol/B2: 3.9707	Sterimol/B3: 6.17799
Sterimol/B4: 6.85608	Sterimol/L: 16.7519

Surface and Volume Properties
Accessible surface: 616.02	Positive charged surface: 401.63	Negative charged surface: 214.39	Volume: 324.125
Hydrophobic surface: 480.399	Hydrophilic surface: 135.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.