MMsINC Database Search


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MMsINC code: MMs00997818

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1cc(n2CCCCCc12)-c1ccccc1

InChI:

InChI=1/C14H16N2/c1-3-7-12(8-4-1)13-11-15-14-9-5-2-6-10-16(13)14/h1,3-4,7-8,11H,2,5-6,9-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0008 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -2.8749	SlogP: 2.96197	Reactive groups: 0

Topological Properties
Globularity: 0.111263	Sterimol/B1: 3.11929	Sterimol/B2: 3.23045	Sterimol/B3: 3.50673
Sterimol/B4: 5.47902	Sterimol/L: 13.0477

Surface and Volume Properties
Accessible surface: 439.246	Positive charged surface: 331.03	Negative charged surface: 108.215	Volume: 230
Hydrophobic surface: 380.632	Hydrophilic surface: 58.614

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

MMs00997819
CHEMDIV-ZINC06015689