MMsINC Database Search


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MMsINC code: MMs02901288

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(c1ccc(\N=C\2/c3c(N(C)C/2=O)cccc3)cc1)c1ccccc1

InChI:

InChI=1/C21H16N2O2/c1-23-19-10-6-5-9-18(19)20(21(23)24)22-15-11-13-17(14-12-15)25-16-7-3-2-4-8-16/h2-14H,1H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.752 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.63607	SlogP: 4.5761	Reactive groups: 0

Topological Properties
Globularity: 0.024066	Sterimol/B1: 2.13697	Sterimol/B2: 2.87072	Sterimol/B3: 3.5169
Sterimol/B4: 7.52231	Sterimol/L: 18.6236

Surface and Volume Properties
Accessible surface: 586.152	Positive charged surface: 355.093	Negative charged surface: 231.059	Volume: 318.375
Hydrophobic surface: 549.296	Hydrophilic surface: 36.856

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.