MMsINC Database Search


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MMsINC code: MMs00853179

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H17N3O2/c21-16-5-3-11-20(16)15-8-6-13(7-9-15)17(22)19-12-14-4-1-2-10-18-14/h1-2,4,6-10H,3,5,11-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3402 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.52232	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0323729	Sterimol/B1: 2.44422	Sterimol/B2: 3.06108	Sterimol/B3: 4.81036
Sterimol/B4: 5.88264	Sterimol/L: 17.3768

Surface and Volume Properties
Accessible surface: 553.291	Positive charged surface: 356.703	Negative charged surface: 196.587	Volume: 285.375
Hydrophobic surface: 454.303	Hydrophilic surface: 98.988

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.