MMsINC Database Search


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MMsINC code: MMs00836327

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccncc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.14 kcal/mol

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

Topological Properties
Globularity: 0.0917524	Sterimol/B1: 2.69511	Sterimol/B2: 3.30874	Sterimol/B3: 3.3092
Sterimol/B4: 7.04756	Sterimol/L: 14.5874

Surface and Volume Properties
Accessible surface: 522.232	Positive charged surface: 350.892	Negative charged surface: 171.34	Volume: 283.625
Hydrophobic surface: 440.701	Hydrophilic surface: 81.531

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.