MMsINC Database Search


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

MMsINC code: MMs02612701

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

[nH]1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H21N3/c1-22(2,3)16-10-8-15(9-11-16)21-19(14-24-25-21)17-12-13-23-20-7-5-4-6-18(17)20/h4-14H,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.593 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -7.2506	SlogP: 5.5894	Reactive groups: 0

Topological Properties
Globularity: 0.220442	Sterimol/B1: 3.1745	Sterimol/B2: 5.32782	Sterimol/B3: 6.22514
Sterimol/B4: 6.34792	Sterimol/L: 13.3612

Surface and Volume Properties
Accessible surface: 569.487	Positive charged surface: 366.466	Negative charged surface: 200.598	Volume: 335.75
Hydrophobic surface: 417.862	Hydrophilic surface: 151.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.