MMsINC Database Search


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MMsINC code: MMs02232140

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[NH+](=C(/NC(C)C)\c1ccccc1)/C

InChI:

InChI=1/C11H16N2/c1-9(2)13-11(12-3)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6159 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.25581	SlogP: 0.1416	Reactive groups: 0

Topological Properties
Globularity: 0.194008	Sterimol/B1: 2.72804	Sterimol/B2: 4.03237	Sterimol/B3: 4.75392
Sterimol/B4: 4.96923	Sterimol/L: 12.1073

Surface and Volume Properties
Accessible surface: 421.006	Positive charged surface: 310.358	Negative charged surface: 110.647	Volume: 203.625
Hydrophobic surface: 336.157	Hydrophilic surface: 84.849

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

MMs02232141
NCID-ZINC01572377