MMsINC Database Search


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MMsINC code: MMs00732200

Type: Ionized
Formula: C₁₆H₂₄N₅O+

SMILES:

OCCNc1nc(nc2c1cccc2)N1CC[NH+](CC1)CC

InChI:

InChI=1/C16H23N5O/c1-2-20-8-10-21(11-9-20)16-18-14-6-4-3-5-13(14)15(19-16)17-7-12-22/h3-6,22H,2,7-12H2,1H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5808 kcal/mol

Physical Properties
Molecular Weight: 302.402 g/mol	logS: -2.9183	SlogP: -0.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0412885	Sterimol/B1: 3.10848	Sterimol/B2: 3.56776	Sterimol/B3: 5.36784
Sterimol/B4: 6.97055	Sterimol/L: 15.9311

Surface and Volume Properties
Accessible surface: 566.533	Positive charged surface: 438.122	Negative charged surface: 122.853	Volume: 308.125
Hydrophobic surface: 422.165	Hydrophilic surface: 144.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00732199
CHEMBRIDGE-ZINC02876913