MMsINC Database Search


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MMsINC code: MMs00853180

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0544 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.3694	SlogP: 2.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0325019	Sterimol/B1: 2.60219	Sterimol/B2: 2.80786	Sterimol/B3: 4.62651
Sterimol/B4: 6.08885	Sterimol/L: 17.3484

Surface and Volume Properties
Accessible surface: 549.737	Positive charged surface: 366.321	Negative charged surface: 183.416	Volume: 286.875
Hydrophobic surface: 452.09	Hydrophilic surface: 97.647

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.