MMsINC Database Search


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MMsINC code: MMs03722715

Type: Ionized
Formula: C₁₇H₂₄N₃+

SMILES:

[NH+]1(CCCCCC1)Cc1cn[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C17H23N3/c1-14-6-8-15(9-7-14)17-16(12-18-19-17)13-20-10-4-2-3-5-11-20/h6-9,12H,2-5,10-11,13H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2377 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -3.493	SlogP: 2.61042	Reactive groups: 0

Topological Properties
Globularity: 0.324499	Sterimol/B1: 3.75639	Sterimol/B2: 4.33102	Sterimol/B3: 4.41191
Sterimol/B4: 7.47757	Sterimol/L: 11.7943

Surface and Volume Properties
Accessible surface: 499.474	Positive charged surface: 385.226	Negative charged surface: 114.248	Volume: 294.75
Hydrophobic surface: 425.859	Hydrophilic surface: 73.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03722714
PUBCHEM-ZINC06420754