MMsINC Database Search


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MMsINC code: MMs01340061

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O(CC(=O)N1CC(CC(C1)C)C)c1ncnc2c1cccc2

InChI:

InChI=1/C17H21N3O2/c1-12-7-13(2)9-20(8-12)16(21)10-22-17-14-5-3-4-6-15(14)18-11-19-17/h3-6,11-13H,7-10H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7229 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -3.72033	SlogP: 2.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0444396	Sterimol/B1: 2.77817	Sterimol/B2: 3.40306	Sterimol/B3: 3.75937
Sterimol/B4: 6.71336	Sterimol/L: 16.0498

Surface and Volume Properties
Accessible surface: 554.967	Positive charged surface: 389.699	Negative charged surface: 159.598	Volume: 297.25
Hydrophobic surface: 411.883	Hydrophilic surface: 143.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.