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MMsINC code: MMs02042694

Type: Ionized
Formula: C₂₁H₂₆N₅O+

SMILES:

O(CC)c1ccc(Nc2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H25N5O/c1-3-27-17-10-8-16(9-11-17)22-21-23-19-7-5-4-6-18(19)20(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-15H2,1-2H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0791 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -4.99508	SlogP: 2.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0205727	Sterimol/B1: 3.2201	Sterimol/B2: 3.64237	Sterimol/B3: 4.35621
Sterimol/B4: 7.1618	Sterimol/L: 20.6943

Surface and Volume Properties
Accessible surface: 672.08	Positive charged surface: 501.584	Negative charged surface: 166.198	Volume: 371.25
Hydrophobic surface: 538.662	Hydrophilic surface: 133.418

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

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Parent related molecule:

MMs02042693
IFLAB-ZINC04331340