MMsINC Database Search


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MMsINC code: MMs02294844

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH+](Cc1ccccc1)(C)C1(CCCCC1)C

InChI:

InChI=1/C15H23N/c1-15(11-7-4-8-12-15)16(2)13-14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1858 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -3.03029	SlogP: 2.6905	Reactive groups: 0

Topological Properties
Globularity: 0.1268	Sterimol/B1: 2.17418	Sterimol/B2: 3.15674	Sterimol/B3: 4.1412
Sterimol/B4: 5.48414	Sterimol/L: 14.4878

Surface and Volume Properties
Accessible surface: 462.016	Positive charged surface: 341.675	Negative charged surface: 120.341	Volume: 254.875
Hydrophobic surface: 425.149	Hydrophilic surface: 36.867

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

MMs02294845
NCID-ZINC01656337