MMsINC Database Search


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

MMsINC code: MMs00296354

Type: Neutral
Formula: C₁₅H₂₀N₃+

SMILES:

[n+]1(n(C)c(cc1)\C=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C15H20N3/c1-16(2)14-8-5-13(6-9-14)7-10-15-11-12-17(3)18(15)4/h5-12H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.582 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -1.91216	SlogP: 2.8044	Reactive groups: 0

Topological Properties
Globularity: 0.00937196	Sterimol/B1: 1.969	Sterimol/B2: 2.50447	Sterimol/B3: 2.53282
Sterimol/B4: 6.15573	Sterimol/L: 16.9248

Surface and Volume Properties
Accessible surface: 509.774	Positive charged surface: 404.66	Negative charged surface: 105.114	Volume: 267.125
Hydrophobic surface: 484	Hydrophilic surface: 25.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.