MMsINC Database Search


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MMsINC code: MMs02407183

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[NH+](Cc1ccccc1)(C\C=C/c1ccccc1)C

InChI:

InChI=1/C17H19N/c1-18(15-17-11-6-3-7-12-17)14-8-13-16-9-4-2-5-10-16/h2-13H,14-15H2,1H3/p+1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8847 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.50566	SlogP: 2.6811	Reactive groups: 0

Topological Properties
Globularity: 0.191526	Sterimol/B1: 2.47472	Sterimol/B2: 2.74522	Sterimol/B3: 4.7778
Sterimol/B4: 7.78552	Sterimol/L: 12.3565

Surface and Volume Properties
Accessible surface: 474.457	Positive charged surface: 331.407	Negative charged surface: 143.05	Volume: 272.5
Hydrophobic surface: 436.144	Hydrophilic surface: 38.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02407184
NCID-ZINC04801947