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MMsINC code: MMs02854388

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]C(CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H16N2/c1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12/h2-5,8-9,14H,6-7,13H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.979 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.90576	SlogP: 1.73087	Reactive groups: 0

Topological Properties
Globularity: 0.0835313	Sterimol/B1: 2.16981	Sterimol/B2: 4.25892	Sterimol/B3: 4.55613
Sterimol/B4: 4.72912	Sterimol/L: 13.0324

Surface and Volume Properties
Accessible surface: 427.366	Positive charged surface: 299.595	Negative charged surface: 123.978	Volume: 209
Hydrophobic surface: 303.097	Hydrophilic surface: 124.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs02854387
PUBCHEM-ZINC02018766