MMsINC Database Search


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

MMsINC code: MMs02758936

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1nnn(c1C(Nc1ccccc1)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H23N5/c1-4-10-16(11-5-1)19(21-17-12-6-2-7-13-17)20-22-23-24-25(20)18-14-8-3-9-15-18/h1-2,4-7,10-13,18-19,21H,3,8-9,14-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6885 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -3.86469	SlogP: 4.5708	Reactive groups: 0

Topological Properties
Globularity: 0.222745	Sterimol/B1: 2.42571	Sterimol/B2: 3.27447	Sterimol/B3: 6.37559
Sterimol/B4: 8.90644	Sterimol/L: 13.9481

Surface and Volume Properties
Accessible surface: 591.595	Positive charged surface: 342.314	Negative charged surface: 215.934	Volume: 338
Hydrophobic surface: 552.944	Hydrophilic surface: 38.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.