MMsINC Database Search


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MMsINC code: MMs02384309

Type: Neutral
Formula: C₂₅H₄₅N₂+

SMILES:

[NH+](CCCCCCCCCCN1CCCc2c1cccc2)(CCCC)CC

InChI:

InChI=1/C25H44N2/c1-3-5-20-26(4-2)21-14-10-8-6-7-9-11-15-22-27-23-16-18-24-17-12-13-19-25(24)27/h12-13,17,19H,3-11,14-16,18,20-23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9874 kcal/mol

Physical Properties
Molecular Weight: 373.649 g/mol	logS: -5.8108	SlogP: 5.26487	Reactive groups: 0

Topological Properties
Globularity: 0.0207811	Sterimol/B1: 2.25437	Sterimol/B2: 3.12261	Sterimol/B3: 4.42844
Sterimol/B4: 8.14744	Sterimol/L: 24.8321

Surface and Volume Properties
Accessible surface: 821.927	Positive charged surface: 663.278	Negative charged surface: 158.649	Volume: 447.625
Hydrophobic surface: 758.947	Hydrophilic surface: 62.98

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

MMs02384310
NCID-ZINC04366805