MMsINC Database Search


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MMsINC code: MMs00001473

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[NH2+]1CCCC1c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C12H14N2/c1-2-5-10-9(4-1)8-12(14-10)11-6-3-7-13-11/h1-2,4-5,8,11,13-14H,3,6-7H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2428 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.09619	SlogP: 1.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0764227	Sterimol/B1: 3.15223	Sterimol/B2: 3.30447	Sterimol/B3: 3.46299
Sterimol/B4: 4.78215	Sterimol/L: 12.8538

Surface and Volume Properties
Accessible surface: 408.965	Positive charged surface: 290.892	Negative charged surface: 112.794	Volume: 199
Hydrophobic surface: 339.443	Hydrophilic surface: 69.522

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

MMs00001474
ACDBLOCKS-ZINC03732311