MMsINC Database Search


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MMsINC code: MMs02503745

Type: Ionized
Formula: C₁₇H₂₀N₅O+

SMILES:

O=C(NCCNCC[NH3+])c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C17H19N5O/c18-8-9-19-10-11-20-17(23)12-4-3-7-15-16(12)22-14-6-2-1-5-13(14)21-15/h1-7,19H,8-11,18H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6068 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -2.0796	SlogP: 0.3443	Reactive groups: 0

Topological Properties
Globularity: 0.0327613	Sterimol/B1: 2.79735	Sterimol/B2: 2.9297	Sterimol/B3: 3.87179
Sterimol/B4: 9.38987	Sterimol/L: 17.5046

Surface and Volume Properties
Accessible surface: 583.44	Positive charged surface: 419.223	Negative charged surface: 164.217	Volume: 307
Hydrophobic surface: 404.603	Hydrophilic surface: 178.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02503744
NCID-ZINC05831806