MMsINC Database Search


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MMsINC code: MMs02379939

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH+]1(CCC(CCC1)C)CCc1ccccc1

InChI:

InChI=1/C15H23N/c1-14-6-5-11-16(12-9-14)13-10-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3675 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -2.76455	SlogP: 1.93397	Reactive groups: 0

Topological Properties
Globularity: 0.0707895	Sterimol/B1: 2.99409	Sterimol/B2: 3.16517	Sterimol/B3: 3.60323
Sterimol/B4: 4.75329	Sterimol/L: 15.7578

Surface and Volume Properties
Accessible surface: 481.82	Positive charged surface: 360.141	Negative charged surface: 121.678	Volume: 255
Hydrophobic surface: 444.516	Hydrophilic surface: 37.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02379940
NCID-ZINC02047993