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MMsINC code: MMs03130881

Type: Ionized
Formula: C₂₂H₂₁N₅O+2

SMILES:

O(c1ccc(cc1)-c1[nH]c2cc(ccc2c1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2
+])N

InChI:

InChI=1/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0178 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -6.70965	SlogP: 0.556	Reactive groups: 0

Topological Properties
Globularity: 0.0281401	Sterimol/B1: 2.20612	Sterimol/B2: 4.39558	Sterimol/B3: 4.41375
Sterimol/B4: 4.78696	Sterimol/L: 21.6181

Surface and Volume Properties
Accessible surface: 679.034	Positive charged surface: 444.389	Negative charged surface: 229.116	Volume: 365.125
Hydrophobic surface: 406.69	Hydrophilic surface: 272.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs03130880
PUBCHEM-ZINC04534051