MMsINC Database Search


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MMsINC code: MMs02445124

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CCCC=1NC(=O)c2c(N=1)cccc2)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c20-17-14-9-4-5-10-15(14)18-16(19-17)11-6-12-21-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2966 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.11986	SlogP: 3.3192	Reactive groups: 0

Topological Properties
Globularity: 0.00647283	Sterimol/B1: 2.37558	Sterimol/B2: 2.37582	Sterimol/B3: 4.50032
Sterimol/B4: 4.76972	Sterimol/L: 18.0662

Surface and Volume Properties
Accessible surface: 543.186	Positive charged surface: 329.545	Negative charged surface: 213.641	Volume: 276
Hydrophobic surface: 457.077	Hydrophilic surface: 86.109

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.