MMsINC Database Search


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MMsINC code: MMs00596754

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cccnc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.709 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.1502	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0876497	Sterimol/B1: 2.61466	Sterimol/B2: 3.19557	Sterimol/B3: 3.33573
Sterimol/B4: 7.15584	Sterimol/L: 14.1368

Surface and Volume Properties
Accessible surface: 524.536	Positive charged surface: 351.18	Negative charged surface: 173.356	Volume: 283.125
Hydrophobic surface: 442.453	Hydrophilic surface: 82.083

Pharmacophoric Properties
Hydrogen bond donors: 0	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.