MMsINC Database Search


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MMsINC code: MMs00588760

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1CNc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C17H19N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h3-10,21H,2,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6722 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -4.03172	SlogP: 4.2968	Reactive groups: 0

Topological Properties
Globularity: 0.0842325	Sterimol/B1: 2.1124	Sterimol/B2: 3.70645	Sterimol/B3: 4.08801
Sterimol/B4: 9.1098	Sterimol/L: 15.8289

Surface and Volume Properties
Accessible surface: 545.777	Positive charged surface: 349.902	Negative charged surface: 195.875	Volume: 286.125
Hydrophobic surface: 445.906	Hydrophilic surface: 99.871

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.