MMsINC Database Search


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MMsINC code: MMs02266453

Type: Ionized
Formula: C₁₄H₂₁N₄O+

SMILES:

O=C1N(C=Nc2ncccc12)CCC[NH+](CC)CC

InChI:

InChI=1/C14H20N4O/c1-3-17(4-2)9-6-10-18-11-16-13-12(14(18)19)7-5-8-15-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0083 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -1.76455	SlogP: 0.512	Reactive groups: 0

Topological Properties
Globularity: 0.0917336	Sterimol/B1: 2.07122	Sterimol/B2: 3.59655	Sterimol/B3: 4.17792
Sterimol/B4: 6.53997	Sterimol/L: 15.4268

Surface and Volume Properties
Accessible surface: 524.214	Positive charged surface: 385.203	Negative charged surface: 139.011	Volume: 273.75
Hydrophobic surface: 365.68	Hydrophilic surface: 158.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02266452
NCID-ZINC01617226