MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02727004

Type: Neutral
Formula: C₂₄H₁₈N₄O₂

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)-c1ccc(cc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C24H18N4O2/c29-23(27-21-5-1-3-15-25-21)19-11-7-17(8-12-19)18-9-13-20(14-10-18)24(30)28-22-6-2-4-16-26-22/h1-16H,(H,25,27,29)(H,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.644 kcal/mol

Physical Properties
Molecular Weight: 394.434 g/mol	logS: -5.85748	SlogP: 4.6482	Reactive groups: 0

Topological Properties
Globularity: 0.000497994	Sterimol/B1: 2.097	Sterimol/B2: 2.424	Sterimol/B3: 3.02282
Sterimol/B4: 5.13919	Sterimol/L: 24.7512

Surface and Volume Properties
Accessible surface: 684.278	Positive charged surface: 382.935	Negative charged surface: 289.946	Volume: 373.375
Hydrophobic surface: 578.893	Hydrophilic surface: 105.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.