MMsINC Database Search


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

MMsINC code: MMs01006933

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C24H22N4O2/c1-16-11-17(2)13-19(12-16)26-23(29)15-28-24(30)21-6-4-3-5-20(21)22(27-28)14-18-7-9-25-10-8-18/h3-13H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.656 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -5.60096	SlogP: 3.73971	Reactive groups: 0

Topological Properties
Globularity: 0.13765	Sterimol/B1: 3.53831	Sterimol/B2: 5.07167	Sterimol/B3: 5.53949
Sterimol/B4: 7.77371	Sterimol/L: 16.7949

Surface and Volume Properties
Accessible surface: 681.186	Positive charged surface: 448.776	Negative charged surface: 232.41	Volume: 389.5
Hydrophobic surface: 586.92	Hydrophilic surface: 94.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.