MMsINC Database Search


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MMsINC code: MMs01581996

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\c1ncccc1)-c1ccccc1

InChI:

InChI=1/C24H18N4O/c1-29-22-12-10-18(11-13-22)24-20(15-19(16-25)23-9-5-6-14-26-23)17-28(27-24)21-7-3-2-4-8-21/h2-15,17H,1H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.571 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.51337	SlogP: 5.00708	Reactive groups: 0

Topological Properties
Globularity: 0.0235296	Sterimol/B1: 2.41139	Sterimol/B2: 2.53716	Sterimol/B3: 3.42261
Sterimol/B4: 12.2394	Sterimol/L: 16.6642

Surface and Volume Properties
Accessible surface: 669.23	Positive charged surface: 385.449	Negative charged surface: 283.781	Volume: 374.75
Hydrophobic surface: 572.178	Hydrophilic surface: 97.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.