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MMsINC code: MMs01073561

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)CN1CCCCC1

InChI:

InChI=1/C17H21N3O/c1-13-11-16(14-7-3-4-8-15(14)18-13)19-17(21)12-20-9-5-2-6-10-20/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9459 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.14094	SlogP: 2.96762	Reactive groups: 0

Topological Properties
Globularity: 0.0545026	Sterimol/B1: 1.969	Sterimol/B2: 3.12624	Sterimol/B3: 4.22228
Sterimol/B4: 8.70117	Sterimol/L: 15.8439

Surface and Volume Properties
Accessible surface: 541.326	Positive charged surface: 387.435	Negative charged surface: 149.055	Volume: 289.125
Hydrophobic surface: 495.175	Hydrophilic surface: 46.151

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

MMs01073562
CHEMSTAR-ZINC00190513