MMsINC Database Search


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MMsINC code: MMs01288194

Type: Neutral
Formula: C₁₄H₁₉N₂+

SMILES:

[nH+]1c2c(n(c1)CC1CCCCC1)cccc2

InChI:

InChI=1/C14H18N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h4-5,8-9,11-12H,1-3,6-7,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8623 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -3.84857	SlogP: 3.3021	Reactive groups: 0

Topological Properties
Globularity: 0.1272	Sterimol/B1: 3.07094	Sterimol/B2: 3.51118	Sterimol/B3: 3.58352
Sterimol/B4: 5.65916	Sterimol/L: 13.2172

Surface and Volume Properties
Accessible surface: 447.39	Positive charged surface: 346.833	Negative charged surface: 100.557	Volume: 235.875
Hydrophobic surface: 381.736	Hydrophilic surface: 65.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs01288195
ENAMINE-ZINC02873590