MMsINC Database Search


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

MMsINC code: MMs00964316

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C24H22N4O/c1-2-17-10-12-18(13-11-17)27-23-15-21(20-8-3-4-9-22(20)28-23)24(29)26-16-19-7-5-6-14-25-19/h3-15H,2,16H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.337 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.70295	SlogP: 5.13217	Reactive groups: 0

Topological Properties
Globularity: 0.0362362	Sterimol/B1: 2.70183	Sterimol/B2: 3.63961	Sterimol/B3: 4.52652
Sterimol/B4: 9.74764	Sterimol/L: 18.7177

Surface and Volume Properties
Accessible surface: 693.644	Positive charged surface: 433.371	Negative charged surface: 255.165	Volume: 379.75
Hydrophobic surface: 583.458	Hydrophilic surface: 110.186

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.