MMsINC Database Search


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MMsINC code: MMs02316803

Type: Tautomer
Formula: C₁₉H₃₂N₅+3

SMILES:

[NH3+]CCC[NH+]1CC[NH+](CC1)CCCNc1c2ncccc2ccc1

InChI:

InChI=1/C19H29N5/c20-8-3-11-23-13-15-24(16-14-23)12-4-10-21-18-7-1-5-17-6-2-9-22-19(17)18/h1-2,5-7,9,21H,3-4,8,10-16,20H2/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.824 kcal/mol

Physical Properties
Molecular Weight: 330.5 g/mol	logS: -1.73623	SlogP: -1.5478	Reactive groups: 0

Topological Properties
Globularity: 0.0287205	Sterimol/B1: 2.24512	Sterimol/B2: 2.45698	Sterimol/B3: 4.60405
Sterimol/B4: 7.04335	Sterimol/L: 21.3117

Surface and Volume Properties
Accessible surface: 665.026	Positive charged surface: 559.153	Negative charged surface: 100.615	Volume: 359.875
Hydrophobic surface: 509.16	Hydrophilic surface: 155.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs02316802
NCID-ZINC01683232