MMsINC Database Search


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

MMsINC code: MMs00885445

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n1cnc2n(cc(c2c1NCCCC)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H24N4/c1-3-4-14-24-22-21-20(18-8-6-5-7-9-18)15-27(23(21)26-16-25-22)19-12-10-17(2)11-13-19/h5-13,15-16H,3-4,14H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.838 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -7.58479	SlogP: 5.60792	Reactive groups: 0

Topological Properties
Globularity: 0.0342861	Sterimol/B1: 3.17678	Sterimol/B2: 3.18267	Sterimol/B3: 4.57284
Sterimol/B4: 7.37941	Sterimol/L: 19.4636

Surface and Volume Properties
Accessible surface: 657.332	Positive charged surface: 436.548	Negative charged surface: 215.351	Volume: 369.25
Hydrophobic surface: 563.845	Hydrophilic surface: 93.487

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.