MMsINC Database Search


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MMsINC code: MMs02238555

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

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

InChI:

InChI=1/C13H17N/c1-3-4-8-11-14(2)12-13-9-6-5-7-10-13/h3-10H,1,11-12H2,2H3/p+1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0922 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -2.86089	SlogP: 1.7099	Reactive groups: 0

Topological Properties
Globularity: 0.0768674	Sterimol/B1: 2.11851	Sterimol/B2: 2.66657	Sterimol/B3: 4.35928
Sterimol/B4: 4.93642	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 454.905	Positive charged surface: 303.453	Negative charged surface: 151.452	Volume: 224.625
Hydrophobic surface: 375.502	Hydrophilic surface: 79.403

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

MMs02238556
NCID-ZINC01581108