MMsINC Database Search


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MMsINC code: MMs00837722

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5915 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.83101	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.00999871	Sterimol/B1: 2.38886	Sterimol/B2: 2.53785	Sterimol/B3: 2.80834
Sterimol/B4: 9.29429	Sterimol/L: 17.8434

Surface and Volume Properties
Accessible surface: 599.241	Positive charged surface: 327.511	Negative charged surface: 271.731	Volume: 317.125
Hydrophobic surface: 531.556	Hydrophilic surface: 67.685

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.