MMsINC Database Search


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MMsINC code: MMs00317547

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[NH2+]1CCc2[nH]c3c(cc(cc3)C)c2C1

InChI:

InChI=1/C12H14N2/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9932 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.2016	SlogP: 1.36219	Reactive groups: 0

Topological Properties
Globularity: 0.0354224	Sterimol/B1: 2.61109	Sterimol/B2: 2.69928	Sterimol/B3: 2.88129
Sterimol/B4: 5.67128	Sterimol/L: 12.7377

Surface and Volume Properties
Accessible surface: 408.5	Positive charged surface: 307.453	Negative charged surface: 95.293	Volume: 198.25
Hydrophobic surface: 324.153	Hydrophilic surface: 84.347

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

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Ions/Tautomers related molecules

MMs00317548
ASINEX-ZINC04201294