MMsINC Database Search


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MMsINC code: MMs02317544

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[nH+]1cc(CCc2ccccc2)c(N)cc1

InChI:

InChI=1/C13H14N2/c14-13-8-9-15-10-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H2,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.148 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.00108	SlogP: 1.86804	Reactive groups: 0

Topological Properties
Globularity: 0.0299223	Sterimol/B1: 2.60427	Sterimol/B2: 2.96098	Sterimol/B3: 3.80926
Sterimol/B4: 4.37764	Sterimol/L: 14.3123

Surface and Volume Properties
Accessible surface: 432.335	Positive charged surface: 305.391	Negative charged surface: 126.944	Volume: 214.625
Hydrophobic surface: 321.24	Hydrophilic surface: 111.095

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

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Ions/Tautomers related molecules

MMs02317545
NCID-ZINC01684051