MMsINC Database Search


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MMsINC code: MMs01202363

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1ccccc1C)cccc2

InChI:

InChI=1/C21H16N2O2/c1-14-8-2-3-9-15(14)20(24)22-17-11-5-4-10-16(17)21-23-18-12-6-7-13-19(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)=106.154 kcal/mol

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

Topological Properties
Globularity: 0.0240956	Sterimol/B1: 2.54357	Sterimol/B2: 3.42864	Sterimol/B3: 5.9728
Sterimol/B4: 6.76633	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 559.339	Positive charged surface: 313.97	Negative charged surface: 245.369	Volume: 318.5
Hydrophobic surface: 503.45	Hydrophilic surface: 55.889

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.