MMsINC Database Search


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MMsINC code: MMs00998579

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H17N3O2/c21-16-11-19-14-7-6-13(10-15(14)20-16)17(22)18-9-8-12-4-2-1-3-5-12/h1-7,10,19H,8-9,11H2,(H,18,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0067 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.50777	SlogP: 2.02307	Reactive groups: 0

Topological Properties
Globularity: 0.0342052	Sterimol/B1: 3.32183	Sterimol/B2: 3.61378	Sterimol/B3: 3.67232
Sterimol/B4: 4.64885	Sterimol/L: 18.7207

Surface and Volume Properties
Accessible surface: 557.394	Positive charged surface: 347.707	Negative charged surface: 209.686	Volume: 283.625
Hydrophobic surface: 400.908	Hydrophilic surface: 156.486

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.