MMsINC Database Search


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MMsINC code: MMs02377661

Type: Neutral
Formula: C₁₈H₃₆N+

SMILES:

[NH+](CCCCCC)(CCCCCC)C1CCCC=C1

InChI:

InChI=1/C18H35N/c1-3-5-7-12-16-19(17-13-8-6-4-2)18-14-10-9-11-15-18/h10,14,18H,3-9,11-13,15-17H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.43681 kcal/mol

Physical Properties
Molecular Weight: 266.493 g/mol	logS: -4.86689	SlogP: 4.1406	Reactive groups: 0

Topological Properties
Globularity: 0.0617326	Sterimol/B1: 3.165	Sterimol/B2: 3.43715	Sterimol/B3: 4.12268
Sterimol/B4: 7.69782	Sterimol/L: 19.3128

Surface and Volume Properties
Accessible surface: 623.377	Positive charged surface: 516.202	Negative charged surface: 107.175	Volume: 332.625
Hydrophobic surface: 551.215	Hydrophilic surface: 72.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02377662
NCID-ZINC02022259