MMsINC Database Search


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MMsINC code: MMs03133285

Type: Ionized
Formula: C₂₃H₄₄N₃+

SMILES:

[NH+](CCCC(Nc1ccc(NC(CCCCCC)C)cc1)C)(CC)CC

InChI:

InChI=1/C23H43N3/c1-6-9-10-11-13-20(4)24-22-15-17-23(18-16-22)25-21(5)14-12-19-26(7-2)8-3/h15-18,20-21,24-25H,6-14,19H2,1-5H3/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7925 kcal/mol

Physical Properties
Molecular Weight: 362.626 g/mol	logS: -5.15354	SlogP: 4.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0631355	Sterimol/B1: 2.02645	Sterimol/B2: 4.11952	Sterimol/B3: 4.56243
Sterimol/B4: 10.8472	Sterimol/L: 18.3261

Surface and Volume Properties
Accessible surface: 803.896	Positive charged surface: 623.707	Negative charged surface: 180.189	Volume: 433.625
Hydrophobic surface: 663.636	Hydrophilic surface: 140.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03133284
PUBCHEM-ZINC04552240