MMsINC Database Search


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MMsINC code: MMs02316957

Type: Tautomer
Formula: C₁₅H₃₁N₅+2

SMILES:

[NH+](CCCC([NH2+]Cc1cnc(nc1N)C)C)(CC)CC

InChI:

InChI=1/C15H29N5/c1-5-20(6-2)9-7-8-12(3)17-10-14-11-18-13(4)19-15(14)16/h11-12,17H,5-10H2,1-4H3,(H2,16,18,19)/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.415 kcal/mol

Physical Properties
Molecular Weight: 281.448 g/mol	logS: -1.28695	SlogP: -0.20958	Reactive groups: 0

Topological Properties
Globularity: 0.0645112	Sterimol/B1: 2.49689	Sterimol/B2: 4.73072	Sterimol/B3: 5.40206
Sterimol/B4: 6.19731	Sterimol/L: 16.1326

Surface and Volume Properties
Accessible surface: 603.961	Positive charged surface: 480.774	Negative charged surface: 123.187	Volume: 319
Hydrophobic surface: 405.986	Hydrophilic surface: 197.975

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

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:

MMs02316956
NCID-ZINC01683343