MMsINC Database Search


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

MMsINC code: MMs00518592

Type: Neutral
Formula: C₂₄H₂₆N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1ccccc1C)Cc1ccc(cc1)C

InChI:

InChI=1/C24H26N6/c1-18-7-9-20(10-8-18)16-30-24-21(15-27-30)23(25-17-26-24)29-13-11-28(12-14-29)22-6-4-3-5-19(22)2/h3-10,15,17H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.327 kcal/mol

Physical Properties
Molecular Weight: 398.514 g/mol	logS: -5.74052	SlogP: 4.08444	Reactive groups: 0

Topological Properties
Globularity: 0.0622043	Sterimol/B1: 2.62635	Sterimol/B2: 3.21404	Sterimol/B3: 5.55311
Sterimol/B4: 6.67271	Sterimol/L: 20.7862

Surface and Volume Properties
Accessible surface: 697.101	Positive charged surface: 489.425	Negative charged surface: 203.386	Volume: 398.625
Hydrophobic surface: 606.157	Hydrophilic surface: 90.944

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.