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MMsINC code: MMs01073708

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]CCc1c2cc(ccc2[nH]c1)CC

InChI:

InChI=1/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6465 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.36592	SlogP: 1.51464	Reactive groups: 0

Topological Properties
Globularity: 0.0695332	Sterimol/B1: 2.2679	Sterimol/B2: 2.32059	Sterimol/B3: 3.56445
Sterimol/B4: 7.26194	Sterimol/L: 11.691

Surface and Volume Properties
Accessible surface: 431.742	Positive charged surface: 325.647	Negative charged surface: 102.089	Volume: 208.875
Hydrophobic surface: 282.046	Hydrophilic surface: 149.696

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

MMs01073709
CHEMSTAR-ZINC00200993