MMsINC Database Search


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

MMsINC code: MMs00110205

Type: Neutral
Formula: C₁₃H₁₉N₂+

SMILES:

[NH+](Cc1c2c([nH]c1)cccc2)(CC)CC

InChI:

InChI=1/C13H18N2/c1-3-15(4-2)10-11-9-14-13-8-6-5-7-12(11)13/h5-9,14H,3-4,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2098 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -2.17626	SlogP: 1.859	Reactive groups: 0

Topological Properties
Globularity: 0.190326	Sterimol/B1: 2.02928	Sterimol/B2: 3.14781	Sterimol/B3: 5.41297
Sterimol/B4: 5.75354	Sterimol/L: 11.458

Surface and Volume Properties
Accessible surface: 438.528	Positive charged surface: 299.832	Negative charged surface: 135.799	Volume: 229.625
Hydrophobic surface: 340.71	Hydrophilic surface: 97.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00110206
ASINEX-ZINC00289955