MMsINC Database Search


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MMsINC code: MMs03399594

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[n+]1(c2c(cccc2)c(N)cc1C)CCCCCC

InChI:

InChI=1/C16H22N2/c1-3-4-5-8-11-18-13(2)12-15(17)14-9-6-7-10-16(14)18/h6-7,9-10,12,17H,3-5,8,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6093 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -3.95195	SlogP: 3.86462	Reactive groups: 0

Topological Properties
Globularity: 0.0666028	Sterimol/B1: 2.13735	Sterimol/B2: 4.3131	Sterimol/B3: 4.99438
Sterimol/B4: 5.59673	Sterimol/L: 15.4277

Surface and Volume Properties
Accessible surface: 506.685	Positive charged surface: 354.259	Negative charged surface: 147.248	Volume: 268.5
Hydrophobic surface: 415.926	Hydrophilic surface: 90.759

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: no related molecules available.