MMsINC Database Search


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MMsINC code: MMs03238005

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

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

InChI:

InChI=1/C18H21N3/c1-2-3-4-9-21-17-11-15(19)7-5-13(17)10-14-6-8-16(20)12-18(14)21/h5-8,10-12H,2-4,9H2,1H3,(H3,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.213 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -4.6909	SlogP: 3.9015	Reactive groups: 0

Topological Properties
Globularity: 0.0644965	Sterimol/B1: 2.59666	Sterimol/B2: 3.46939	Sterimol/B3: 6.89682
Sterimol/B4: 6.93904	Sterimol/L: 13.5358

Surface and Volume Properties
Accessible surface: 538.903	Positive charged surface: 371.197	Negative charged surface: 157.085	Volume: 292.5
Hydrophobic surface: 376.873	Hydrophilic surface: 162.03

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.