MMsINC Database Search


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MMsINC code: MMs02458359

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[NH+](=C(\Nc1ccccc1)/C)/C(C)C

InChI:

InChI=1/C11H16N2/c1-9(2)12-10(3)13-11-7-5-4-6-8-11/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)=25.686 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -2.31913	SlogP: 1.0059	Reactive groups: 0

Topological Properties
Globularity: 0.123966	Sterimol/B1: 2.43251	Sterimol/B2: 2.75844	Sterimol/B3: 4.78844
Sterimol/B4: 6.02835	Sterimol/L: 11.9713

Surface and Volume Properties
Accessible surface: 419.871	Positive charged surface: 276.981	Negative charged surface: 142.89	Volume: 203.5
Hydrophobic surface: 351.174	Hydrophilic surface: 68.697

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

MMs02458360
NCID-ZINC05390439