MMsINC Database Search


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MMsINC code: MMs02288410

Type: Neutral
Formula: C₂₇H₃₇N₂+

SMILES:

[NH+](CCCC)(CCCC)CCCn1c(ccc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H36N2/c1-3-5-20-28(21-6-4-2)22-13-23-29-26(24-14-9-7-10-15-24)18-19-27(29)25-16-11-8-12-17-25/h7-12,14-19H,3-6,13,20-23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1188 kcal/mol

Physical Properties
Molecular Weight: 389.607 g/mol	logS: -6.67614	SlogP: 5.9637	Reactive groups: 0

Topological Properties
Globularity: 0.167889	Sterimol/B1: 2.4205	Sterimol/B2: 2.57641	Sterimol/B3: 6.37723
Sterimol/B4: 12.7954	Sterimol/L: 14.618

Surface and Volume Properties
Accessible surface: 764.541	Positive charged surface: 537.946	Negative charged surface: 226.595	Volume: 449
Hydrophobic surface: 707.048	Hydrophilic surface: 57.493

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

MMs02288411
NCID-ZINC01648136