MMsINC Database Search


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MMsINC code: MMs02232125

Type: Neutral
Formula: C₁₅H₂₅N₂+

SMILES:

[NH+](=C(/NC(C)C)\Cc1ccccc1)/C(C)(C)C

InChI:

InChI=1/C15H24N2/c1-12(2)16-14(17-15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.299 kcal/mol

Physical Properties
Molecular Weight: 233.379 g/mol	logS: -3.29891	SlogP: 1.50467	Reactive groups: 0

Topological Properties
Globularity: 0.223985	Sterimol/B1: 2.5449	Sterimol/B2: 2.8347	Sterimol/B3: 4.99157
Sterimol/B4: 7.28401	Sterimol/L: 13.3058

Surface and Volume Properties
Accessible surface: 512.034	Positive charged surface: 351.485	Negative charged surface: 160.55	Volume: 273.5
Hydrophobic surface: 424.404	Hydrophilic surface: 87.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs02232126
NCID-ZINC01572363