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MMsINC code: MMs01241981

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[nH+]1c2c([nH]c1CCC1CCCCC1)cccc2

InChI:

InChI=1/C15H20N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5314 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -4.96353	SlogP: 3.49487	Reactive groups: 0

Topological Properties
Globularity: 0.0580209	Sterimol/B1: 3.13183	Sterimol/B2: 3.30549	Sterimol/B3: 3.37551
Sterimol/B4: 4.4966	Sterimol/L: 16.1095

Surface and Volume Properties
Accessible surface: 495.212	Positive charged surface: 377.372	Negative charged surface: 117.84	Volume: 251.125
Hydrophobic surface: 426.323	Hydrophilic surface: 68.889

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

MMs01241982
ENAMINE-ZINC01480394