MMsINC Database Search


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MMsINC code: MMs03551068

Type: Ionized
Formula: C₂₁H₂₇N₅O₂+2

SMILES:

O1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)Nc1ccccc1)cc2)C

InChI:

InChI=1/C21H25N5O2/c1-25-19-8-7-17(23-21(27)22-16-5-3-2-4-6-16)15-18(19)24-20(25)9-10-26-11-13-28-14-12-26/h2-8,15H,9-14H2,1H3,(H2,22,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1327 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.5732	SlogP: 1.45317	Reactive groups: 0

Topological Properties
Globularity: 0.0187888	Sterimol/B1: 2.50859	Sterimol/B2: 2.57844	Sterimol/B3: 3.98936
Sterimol/B4: 8.45246	Sterimol/L: 21.8798

Surface and Volume Properties
Accessible surface: 690.722	Positive charged surface: 517.212	Negative charged surface: 173.511	Volume: 379.875
Hydrophobic surface: 533.267	Hydrophilic surface: 157.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

MMs03551067
PUBCHEM-ZINC06130167