MMsINC Database Search


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MMsINC code: MMs02384274

Type: Neutral
Formula: C₂₇H₄₉N₂+

SMILES:

[NH+](CCCCCCCCN1CCCc2c1cccc2)(CCCCC)CCCCC

InChI:

InChI=1/C27H48N2/c1-3-5-13-21-28(22-14-6-4-2)23-15-9-7-8-10-16-24-29-25-17-19-26-18-11-12-20-27(26)29/h11-12,18,20H,3-10,13-17,19,21-25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7754 kcal/mol

Physical Properties
Molecular Weight: 401.703 g/mol	logS: -6.52779	SlogP: 6.04507	Reactive groups: 0

Topological Properties
Globularity: 0.0321069	Sterimol/B1: 2.13323	Sterimol/B2: 3.35029	Sterimol/B3: 5.38931
Sterimol/B4: 11.2637	Sterimol/L: 25.614

Surface and Volume Properties
Accessible surface: 874.749	Positive charged surface: 707.911	Negative charged surface: 166.838	Volume: 484.25
Hydrophobic surface: 805.093	Hydrophilic surface: 69.656

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02384275
NCID-ZINC04366641