MMsINC Database Search


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MMsINC code: MMs00371453

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCCC)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H18N2O2/c1-2-3-10-20-15-8-4-6-13(11-15)16(19)18-14-7-5-9-17-12-14/h4-9,11-12H,2-3,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6071 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.19131	SlogP: 3.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0122313	Sterimol/B1: 2.55481	Sterimol/B2: 2.72098	Sterimol/B3: 3.11204
Sterimol/B4: 6.13102	Sterimol/L: 19.506

Surface and Volume Properties
Accessible surface: 548.874	Positive charged surface: 378.603	Negative charged surface: 170.271	Volume: 273
Hydrophobic surface: 464.424	Hydrophilic surface: 84.45

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.