MMsINC Database Search


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MMsINC code: MMs03238116

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[n+]1(c2cc(N)ccc2cc2c1cc(N)cc2)CCCC

InChI:

InChI=1/C17H19N3/c1-2-3-8-20-16-10-14(18)6-4-12(16)9-13-5-7-15(19)11-17(13)20/h4-7,9-11H,2-3,8H2,1H3,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3007 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -4.17568	SlogP: 3.5114	Reactive groups: 0

Topological Properties
Globularity: 0.0720941	Sterimol/B1: 2.08749	Sterimol/B2: 2.52277	Sterimol/B3: 4.0556
Sterimol/B4: 9.91966	Sterimol/L: 13.8353

Surface and Volume Properties
Accessible surface: 511.138	Positive charged surface: 344.218	Negative charged surface: 156.563	Volume: 277
Hydrophobic surface: 350.841	Hydrophilic surface: 160.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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.