MMsINC Database Search


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

MMsINC code: MMs00644626

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C(Nc1ccc(cc1)-c1nn(C)c(NC(=O)c2ccccc2)c1)c1ccccc1

InChI:

InChI=1/C24H20N4O2/c1-28-22(26-24(30)19-10-6-3-7-11-19)16-21(27-28)17-12-14-20(15-13-17)25-23(29)18-8-4-2-5-9-18/h2-16H,1H3,(H,25,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.554 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -6.36135	SlogP: 4.9509	Reactive groups: 0

Topological Properties
Globularity: 0.00651337	Sterimol/B1: 2.26486	Sterimol/B2: 2.41645	Sterimol/B3: 3.16838
Sterimol/B4: 8.96478	Sterimol/L: 23.3374

Surface and Volume Properties
Accessible surface: 697.531	Positive charged surface: 390.121	Negative charged surface: 307.41	Volume: 382.625
Hydrophobic surface: 608.022	Hydrophilic surface: 89.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.