MMsINC Database Search


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MMsINC code: MMs03291330

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O=C/1N(NC(=O)C[NH+](CC)CC)C(=N\C\1=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N4O2/c1-3-25(4-2)16-20(27)24-26-21(18-13-9-6-10-14-18)23-19(22(26)28)15-17-11-7-5-8-12-17/h5-15H,3-4,16H2,1-2H3,(H,24,27)/p+1/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.177 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.20762	SlogP: 1.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0965789	Sterimol/B1: 2.3851	Sterimol/B2: 3.62012	Sterimol/B3: 4.05452
Sterimol/B4: 10.3469	Sterimol/L: 16.2076

Surface and Volume Properties
Accessible surface: 663.66	Positive charged surface: 434.924	Negative charged surface: 228.736	Volume: 384.375
Hydrophobic surface: 537.486	Hydrophilic surface: 126.174

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03291329
PUBCHEM-ZINC05509426