MMsINC Database Search


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MMsINC code: MMs00322047

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cc(ccc3)C)cc1)cccc2

InChI:

InChI=1/C21H16N2O2/c1-14-5-4-6-16(13-14)20(24)22-17-11-9-15(10-12-17)21-23-18-7-2-3-8-19(18)25-21/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5856 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -7.14446	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.00868733	Sterimol/B1: 2.44044	Sterimol/B2: 2.53694	Sterimol/B3: 3.17636
Sterimol/B4: 6.06739	Sterimol/L: 20.4283

Surface and Volume Properties
Accessible surface: 595.961	Positive charged surface: 333.574	Negative charged surface: 262.387	Volume: 318
Hydrophobic surface: 521.156	Hydrophilic surface: 74.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.