MMsINC Database Search


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

MMsINC code: MMs00900307

Type: Neutral
Formula: C₂₈H₂₆N₄

SMILES:

n1cnc2n(cc(c2c1Nc1ccc(cc1)C(C)C)-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C28H26N4/c1-19(2)21-12-14-23(15-13-21)31-27-26-25(22-9-5-4-6-10-22)17-32(28(26)30-18-29-27)24-11-7-8-20(3)16-24/h4-19H,1-3H3,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.506 kcal/mol

Physical Properties
Molecular Weight: 418.544 g/mol	logS: -9.86881	SlogP: 7.26292	Reactive groups: 0

Topological Properties
Globularity: 0.0505624	Sterimol/B1: 2.33809	Sterimol/B2: 3.99908	Sterimol/B3: 5.23444
Sterimol/B4: 8.73236	Sterimol/L: 19.8838

Surface and Volume Properties
Accessible surface: 733.523	Positive charged surface: 459.541	Negative charged surface: 269.224	Volume: 430.375
Hydrophobic surface: 637.551	Hydrophilic surface: 95.972

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.