MMsINC Database Search


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MMsINC code: MMs00435249

Type: Tautomer
Formula: C₁₅H₂₄N₂+2

SMILES:

[NH+]1(CC2(CC1)CC[NH+](C2)C)Cc1ccccc1

InChI:

InChI=1/C15H22N2/c1-16-9-7-15(12-16)8-10-17(13-15)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7013 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -1.75755	SlogP: -0.3536	Reactive groups: 0

Topological Properties
Globularity: 0.191855	Sterimol/B1: 3.4332	Sterimol/B2: 3.54493	Sterimol/B3: 3.83914
Sterimol/B4: 5.71598	Sterimol/L: 12.5281

Surface and Volume Properties
Accessible surface: 467.379	Positive charged surface: 390.62	Negative charged surface: 76.7587	Volume: 262
Hydrophobic surface: 390.665	Hydrophilic surface: 76.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00435248
ASINEX-ZINC05008136