MMsINC Database Search


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MMsINC code: MMs00376020

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[NH2+](Cc1ccccc1)C1(CCCC1)CC=C

InChI:

InChI=1/C15H21N/c1-2-10-15(11-6-7-12-15)16-13-14-8-4-3-5-9-14/h2-5,8-9,16H,1,6-7,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1267 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.74851	SlogP: 2.9053	Reactive groups: 0

Topological Properties
Globularity: 0.142384	Sterimol/B1: 2.24299	Sterimol/B2: 3.50693	Sterimol/B3: 3.53263
Sterimol/B4: 7.82432	Sterimol/L: 12.3131

Surface and Volume Properties
Accessible surface: 466.646	Positive charged surface: 308.419	Negative charged surface: 158.226	Volume: 251.875
Hydrophobic surface: 418.522	Hydrophilic surface: 48.124

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

MMs00376021
ASINEX-ZINC04833157