MMsINC Database Search


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

MMsINC code: MMs01071503

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1ccc(cc1)C(C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H26N4O2/c1-16(2)19-8-10-20(11-9-19)27-23(30)15-28-24-22(6-5-13-26-24)25(31)29(28)21-12-7-17(3)18(4)14-21/h5-14,16H,15H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.922 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.70186	SlogP: 4.84234	Reactive groups: 0

Topological Properties
Globularity: 0.117281	Sterimol/B1: 1.969	Sterimol/B2: 3.44116	Sterimol/B3: 4.89588
Sterimol/B4: 12.5924	Sterimol/L: 16.2682

Surface and Volume Properties
Accessible surface: 730.477	Positive charged surface: 466.145	Negative charged surface: 264.331	Volume: 411.625
Hydrophobic surface: 597.946	Hydrophilic surface: 132.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.