MMsINC Database Search


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MMsINC code: MMs01300588

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCC=1NC(C)c1ccccc1

InChI:

InChI=1/C12H16N2/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,13,14)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4791 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.16113	SlogP: 0.7056	Reactive groups: 0

Topological Properties
Globularity: 0.12958	Sterimol/B1: 2.03303	Sterimol/B2: 2.81682	Sterimol/B3: 4.04392
Sterimol/B4: 6.11002	Sterimol/L: 13.0633

Surface and Volume Properties
Accessible surface: 435.834	Positive charged surface: 314.792	Negative charged surface: 121.042	Volume: 211.25
Hydrophobic surface: 373.816	Hydrophilic surface: 62.018

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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Ions/Tautomers related molecules

MMs01300589
ENAMINE-ZINC03189370