MMsINC Database Search


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MMsINC code: MMs02678134

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[N+]1(CCCCC1)(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H21N2/c1-17(9-5-2-6-10-17)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,2,5-6,9-10,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8685 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.17	SlogP: 3.5648	Reactive groups: 0

Topological Properties
Globularity: 0.135627	Sterimol/B1: 2.55734	Sterimol/B2: 3.38771	Sterimol/B3: 4.52586
Sterimol/B4: 5.9021	Sterimol/L: 12.6303

Surface and Volume Properties
Accessible surface: 438.821	Positive charged surface: 319.387	Negative charged surface: 116.92	Volume: 244.375
Hydrophobic surface: 371.701	Hydrophilic surface: 67.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.