MMsINC Database Search


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

MMsINC code: MMs00898123

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C25H24N4O2/c1-17-7-5-11-22(18(17)2)27-13-15-28(16-14-27)24(30)20-9-6-12-29-23(20)26-21-10-4-3-8-19(21)25(29)31/h3-12H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.939 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -5.59384	SlogP: 3.59174	Reactive groups: 0

Topological Properties
Globularity: 0.097993	Sterimol/B1: 2.69755	Sterimol/B2: 5.27131	Sterimol/B3: 5.71727
Sterimol/B4: 6.569	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 666.109	Positive charged surface: 404.93	Negative charged surface: 261.179	Volume: 401.125
Hydrophobic surface: 583.897	Hydrophilic surface: 82.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.