MMsINC Database Search


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

MMsINC code: MMs00830801

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CC(C1)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C19H23N5/c1-13-5-4-6-16(8-13)24-19-17(9-22-24)18(20-12-21-19)23-10-14(2)7-15(3)11-23/h4-6,8-9,12,14-15H,7,10-11H2,1-3H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.424 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -4.92311	SlogP: 3.60622	Reactive groups: 0

Topological Properties
Globularity: 0.0467663	Sterimol/B1: 2.42005	Sterimol/B2: 3.62808	Sterimol/B3: 4.70554
Sterimol/B4: 6.55869	Sterimol/L: 17.6275

Surface and Volume Properties
Accessible surface: 587.176	Positive charged surface: 416.33	Negative charged surface: 166.124	Volume: 326.25
Hydrophobic surface: 478.409	Hydrophilic surface: 108.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.