MMsINC Database Search


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MMsINC code: MMs02384311

Type: Neutral
Formula: C₂₅H₄₅N₂+

SMILES:

[NH+](CCCCCCCCCN1CCCc2c1cccc2)(CCCC)CCC

InChI:

InChI=1/C25H44N2/c1-3-5-20-26(19-4-2)21-13-9-7-6-8-10-14-22-27-23-15-17-24-16-11-12-18-25(24)27/h11-12,16,18H,3-10,13-15,17,19-23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8647 kcal/mol

Physical Properties
Molecular Weight: 373.649 g/mol	logS: -5.49735	SlogP: 5.26487	Reactive groups: 0

Topological Properties
Globularity: 0.0263189	Sterimol/B1: 2.3373	Sterimol/B2: 3.35975	Sterimol/B3: 4.06824
Sterimol/B4: 9.42069	Sterimol/L: 23.7383

Surface and Volume Properties
Accessible surface: 822.009	Positive charged surface: 661.39	Negative charged surface: 160.619	Volume: 446.875
Hydrophobic surface: 758.02	Hydrophilic surface: 63.989

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

MMs02384312
NCID-ZINC04366806