MMsINC Database Search


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MMsINC code: MMs02458362

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH+](=C(\Nc1ccccc1)/c1ccccc1)/C(C)C

InChI:

InChI=1/C16H18N2/c1-13(2)17-16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5587 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -4.07967	SlogP: 2.0343	Reactive groups: 0

Topological Properties
Globularity: 0.168303	Sterimol/B1: 2.27133	Sterimol/B2: 3.06524	Sterimol/B3: 4.53869
Sterimol/B4: 7.26284	Sterimol/L: 13.997

Surface and Volume Properties
Accessible surface: 501.299	Positive charged surface: 313.93	Negative charged surface: 187.37	Volume: 264.125
Hydrophobic surface: 439.885	Hydrophilic surface: 61.414

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

MMs02458363
NCID-ZINC05390441