MMsINC Database Search


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

MMsINC code: MMs00885342

Type: Neutral
Formula: C₂₇H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1Nc1ccc(cc1)CC)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C27H24N4/c1-3-20-11-13-22(14-12-20)30-26-25-24(21-7-5-4-6-8-21)17-31(27(25)29-18-28-26)23-15-9-19(2)10-16-23/h4-18H,3H2,1-2H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.049 kcal/mol

Physical Properties
Molecular Weight: 404.517 g/mol	logS: -9.35359	SlogP: 6.70189	Reactive groups: 0

Topological Properties
Globularity: 0.0374544	Sterimol/B1: 2.47048	Sterimol/B2: 3.51	Sterimol/B3: 4.11007
Sterimol/B4: 9.02646	Sterimol/L: 20.5311

Surface and Volume Properties
Accessible surface: 716.259	Positive charged surface: 440.988	Negative charged surface: 270.558	Volume: 414.25
Hydrophobic surface: 635.11	Hydrophilic surface: 81.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.