MMsINC Database Search


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MMsINC code: MMs03022818

Type: Ionized
Formula: C₁₇H₃₂N₃+

SMILES:

[NH+](CCN(CCCCC)c1nccc(c1)C)(CC)CC

InChI:

InChI=1/C17H31N3/c1-5-8-9-12-20(14-13-19(6-2)7-3)17-15-16(4)10-11-18-17/h10-11,15H,5-9,12-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9925 kcal/mol

Physical Properties
Molecular Weight: 278.464 g/mol	logS: -2.92667	SlogP: 2.31132	Reactive groups: 0

Topological Properties
Globularity: 0.104479	Sterimol/B1: 2.40769	Sterimol/B2: 3.61349	Sterimol/B3: 4.13658
Sterimol/B4: 10.236	Sterimol/L: 14.9339

Surface and Volume Properties
Accessible surface: 618.086	Positive charged surface: 490.01	Negative charged surface: 128.076	Volume: 330.5
Hydrophobic surface: 525.93	Hydrophilic surface: 92.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs03022817
PUBCHEM-ZINC03614978