MMsINC Database Search


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

MMsINC code: MMs03236258

Type: Neutral
Formula: C₂₁H₂₇N₃

SMILES:

n1nn(c2c1cccc2)C(CCCC)(CCCC)c1ccccc1

InChI:

InChI=1/C21H27N3/c1-3-5-16-21(17-6-4-2,18-12-8-7-9-13-18)24-20-15-11-10-14-19(20)22-23-24/h7-15H,3-6,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6465 kcal/mol

Physical Properties
Molecular Weight: 321.468 g/mol	logS: -5.93741	SlogP: 5.8668	Reactive groups: 0

Topological Properties
Globularity: 0.263263	Sterimol/B1: 4.16778	Sterimol/B2: 5.16485	Sterimol/B3: 6.22267
Sterimol/B4: 7.28999	Sterimol/L: 15.1761

Surface and Volume Properties
Accessible surface: 600.485	Positive charged surface: 377.499	Negative charged surface: 222.986	Volume: 344.75
Hydrophobic surface: 506.899	Hydrophilic surface: 93.586

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.