MMsINC Database Search


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

MMsINC code: MMs00081839

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[N+]1(CCc2n(c3c(cc(cc3)C)c2C1)C)(C)C

InChI:

InChI=1/C15H21N2/c1-11-5-6-14-12(9-11)13-10-17(3,4)8-7-15(13)16(14)2/h5-6,9H,7-8,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7775 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.12057	SlogP: 3.24479	Reactive groups: 0

Topological Properties
Globularity: 0.0791688	Sterimol/B1: 2.32895	Sterimol/B2: 3.30196	Sterimol/B3: 3.51999
Sterimol/B4: 7.38557	Sterimol/L: 12.9542

Surface and Volume Properties
Accessible surface: 463.375	Positive charged surface: 370.472	Negative charged surface: 87.2751	Volume: 249.25
Hydrophobic surface: 418.324	Hydrophilic surface: 45.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.