MMsINC Database Search


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MMsINC code: MMs03466187

Type: Ionized
Formula: C₁₅H₂₂N+

SMILES:

[NH+]1(CCCCC12CCCc1c2cccc1)C

InChI:

InChI=1/C15H21N/c1-16-12-5-4-10-15(16)11-6-8-13-7-2-3-9-14(13)15/h2-3,7,9H,4-6,8,10-12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8994 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.88695	SlogP: 2.22827	Reactive groups: 0

Topological Properties
Globularity: 0.299501	Sterimol/B1: 2.10906	Sterimol/B2: 3.59407	Sterimol/B3: 6.07014
Sterimol/B4: 6.24325	Sterimol/L: 12.038

Surface and Volume Properties
Accessible surface: 426.822	Positive charged surface: 333.578	Negative charged surface: 93.2441	Volume: 244
Hydrophobic surface: 400.345	Hydrophilic surface: 26.477

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

search links for this molecule:

Parent related molecule:

MMs03466186
PUBCHEM-ZINC05966407