MMsINC Database Search


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MMsINC code: MMs02847389

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH2+](CCc1c2c(n(c1)C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3996 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.34637	SlogP: 1.27317	Reactive groups: 0

Topological Properties
Globularity: 0.0662749	Sterimol/B1: 2.12659	Sterimol/B2: 3.99958	Sterimol/B3: 5.02829
Sterimol/B4: 5.15833	Sterimol/L: 12.953

Surface and Volume Properties
Accessible surface: 433.347	Positive charged surface: 340.37	Negative charged surface: 88.412	Volume: 211.875
Hydrophobic surface: 356.121	Hydrophilic surface: 77.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02847388
PUBCHEM-ZINC02008003