MMsINC Database Search


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MMsINC code: MMs03314420

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCCC)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C17H20N2O2/c1-2-3-4-13-21-16-7-5-14(6-8-16)17(20)19-15-9-11-18-12-10-15/h5-12H,2-4,13H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8328 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.70653	SlogP: 3.9029	Reactive groups: 0

Topological Properties
Globularity: 0.0134878	Sterimol/B1: 2.61142	Sterimol/B2: 2.78738	Sterimol/B3: 2.85682
Sterimol/B4: 6.28886	Sterimol/L: 20.0576

Surface and Volume Properties
Accessible surface: 576.208	Positive charged surface: 406.311	Negative charged surface: 169.897	Volume: 292.125
Hydrophobic surface: 493.361	Hydrophilic surface: 82.847

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.