MMsINC Database Search


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MMsINC code: MMs00833361

Type: Neutral
Formula: C₁₅H₁₉N₂+

SMILES:

[NH+](Cc1c2c([nH]c1)cccc2)(CC=C)CC=C

InChI:

InChI=1/C15H18N2/c1-3-9-17(10-4-2)12-13-11-16-15-8-6-5-7-14(13)15/h3-8,11,16H,1-2,9-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6129 kcal/mol

Physical Properties
Molecular Weight: 227.331 g/mol	logS: -2.5143	SlogP: 2.1912	Reactive groups: 0

Topological Properties
Globularity: 0.176035	Sterimol/B1: 2.4213	Sterimol/B2: 2.98705	Sterimol/B3: 4.64306
Sterimol/B4: 7.96944	Sterimol/L: 13.1567

Surface and Volume Properties
Accessible surface: 498.576	Positive charged surface: 308.977	Negative charged surface: 186.36	Volume: 258
Hydrophobic surface: 352.528	Hydrophilic surface: 146.048

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00833362
CHEMDIV-ZINC00110337