MMsINC Database Search


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MMsINC code: MMs02328670

Type: Neutral
Formula: C₂₀H₃₂N₃+

SMILES:

[NH+](CCCCCCNc1cc(cc2c1nccc2)C)(CC)CC

InChI:

InChI=1/C20H31N3/c1-4-23(5-2)14-9-7-6-8-12-21-19-16-17(3)15-18-11-10-13-22-20(18)19/h10-11,13,15-16,21H,4-9,12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8713 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -3.5788	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0271163	Sterimol/B1: 2.11908	Sterimol/B2: 4.70978	Sterimol/B3: 5.5268
Sterimol/B4: 6.33526	Sterimol/L: 20.641

Surface and Volume Properties
Accessible surface: 671.845	Positive charged surface: 516.167	Negative charged surface: 150.5	Volume: 362
Hydrophobic surface: 577.991	Hydrophilic surface: 93.854

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02328671
NCID-ZINC01698333