MMsINC Database Search


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

MMsINC code: MMs02301828

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

N(CC)(CC)c1ccc(cc1)C(=N)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H29N3/c1-5-23(6-2)19-13-9-17(10-14-19)21(22)18-11-15-20(16-12-18)24(7-3)8-4/h9-16,22H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.989 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -4.82211	SlogP: 4.79517	Reactive groups: 0

Topological Properties
Globularity: 0.0566521	Sterimol/B1: 1.969	Sterimol/B2: 5.2811	Sterimol/B3: 5.55863
Sterimol/B4: 5.91227	Sterimol/L: 17.7922

Surface and Volume Properties
Accessible surface: 632.036	Positive charged surface: 435.928	Negative charged surface: 196.108	Volume: 358.375
Hydrophobic surface: 465.682	Hydrophilic surface: 166.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.