MMsINC Database Search


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MMsINC code: MMs03341400

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2ccc1)cccc3)C

InChI:

InChI=1/C17H17N3O2/c1-22-11-5-10-18-17(21)12-6-4-9-15-16(12)20-14-8-3-2-7-13(14)19-15/h2-4,6-9H,5,10-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0165 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.9901	SlogP: 2.5493	Reactive groups: 0

Topological Properties
Globularity: 0.00770884	Sterimol/B1: 2.37598	Sterimol/B2: 2.38429	Sterimol/B3: 4.38445
Sterimol/B4: 6.78001	Sterimol/L: 18.9377

Surface and Volume Properties
Accessible surface: 565.796	Positive charged surface: 390.966	Negative charged surface: 174.831	Volume: 290.5
Hydrophobic surface: 470.375	Hydrophilic surface: 95.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.