MMsINC Database Search


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

MMsINC code: MMs00834719

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C21H23N3/c1-16-9-8-10-17(15-16)20-22-19-12-5-4-11-18(19)21(23-20)24-13-6-2-3-7-14-24/h4-5,8-12,15H,2-3,6-7,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.878 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.48859	SlogP: 4.98562	Reactive groups: 0

Topological Properties
Globularity: 0.0301597	Sterimol/B1: 3.17473	Sterimol/B2: 3.30758	Sterimol/B3: 5.29432
Sterimol/B4: 6.92631	Sterimol/L: 16.06

Surface and Volume Properties
Accessible surface: 574.307	Positive charged surface: 367.159	Negative charged surface: 197.784	Volume: 327.5
Hydrophobic surface: 535.807	Hydrophilic surface: 38.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.