MMsINC Database Search


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MMsINC code: MMs02855120

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+](Cc1c2c([nH]c1)c(ccc2)C)(C)C

InChI:

InChI=1/C12H16N2/c1-9-5-4-6-11-10(8-14(2)3)7-13-12(9)11/h4-7,13H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4548 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.68231	SlogP: 1.38722	Reactive groups: 0

Topological Properties
Globularity: 0.0806674	Sterimol/B1: 3.22333	Sterimol/B2: 3.44442	Sterimol/B3: 3.58807
Sterimol/B4: 5.57133	Sterimol/L: 12.5548

Surface and Volume Properties
Accessible surface: 422.863	Positive charged surface: 314.379	Negative charged surface: 104.444	Volume: 211.25
Hydrophobic surface: 334.597	Hydrophilic surface: 88.266

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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Parent related molecule:

MMs02855119
PUBCHEM-ZINC02019493