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MMsINC code: MMs02196284

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[nH+]1cc(n2CCCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C14H16N2/c1-11-5-7-12(8-6-11)13-10-15-14-4-2-3-9-16(13)14/h5-8,10H,2-4,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.533 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -3.14705	SlogP: 2.88029	Reactive groups: 0

Topological Properties
Globularity: 0.0702864	Sterimol/B1: 3.23251	Sterimol/B2: 3.26193	Sterimol/B3: 3.61247
Sterimol/B4: 5.32542	Sterimol/L: 13.7321

Surface and Volume Properties
Accessible surface: 455.901	Positive charged surface: 343.435	Negative charged surface: 112.466	Volume: 229.625
Hydrophobic surface: 390.364	Hydrophilic surface: 65.537

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

MMs02196285
NANOSIN-ZINC01509472