MMsINC Database Search


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MMsINC code: MMs00000422

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[NH2+]1CCCC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2/c1-2-5-11-9(4-1)10(8-14-11)12-6-3-7-13-12/h1-2,4-5,8,12-14H,3,6-7H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6254 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -1.94327	SlogP: 1.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0897679	Sterimol/B1: 2.4912	Sterimol/B2: 3.16113	Sterimol/B3: 3.59484
Sterimol/B4: 5.95055	Sterimol/L: 12.4982

Surface and Volume Properties
Accessible surface: 404.724	Positive charged surface: 287.925	Negative charged surface: 111.87	Volume: 198.75
Hydrophobic surface: 317.898	Hydrophilic surface: 86.826

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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Ions/Tautomers related molecules

MMs00000423
ACDBLOCKS-ZINC02038420