MMsINC Database Search


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MMsINC code: MMs02639121

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[N+]1(CCCCC1)(CCn1c2c(cccc2)cc1)C

InChI:

InChI=1/C16H23N2/c1-18(12-5-2-6-13-18)14-11-17-10-9-15-7-3-4-8-16(15)17/h3-4,7-10H,2,5-6,11-14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8363 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.09045	SlogP: 3.5382	Reactive groups: 0

Topological Properties
Globularity: 0.0776389	Sterimol/B1: 2.36104	Sterimol/B2: 3.3083	Sterimol/B3: 4.40238
Sterimol/B4: 5.80544	Sterimol/L: 14.7456

Surface and Volume Properties
Accessible surface: 486.451	Positive charged surface: 341.563	Negative charged surface: 138.364	Volume: 264.125
Hydrophobic surface: 443.215	Hydrophilic surface: 43.236

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: no related molecules available.