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MMsINC code: MMs01066936

Type: Ionized
Formula: C₂₂H₃₂N₅O₃+

SMILES:

o1nc(nc1CCC(=O)N(Cc1ccccc1)C)C[NH+]1CCN(CC1)C(=O)C(C)C

InChI:

InChI=1/C22H31N5O3/c1-17(2)22(29)27-13-11-26(12-14-27)16-19-23-20(30-24-19)9-10-21(28)25(3)15-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9727 kcal/mol

Physical Properties
Molecular Weight: 414.53 g/mol	logS: -2.5547	SlogP: 1.07667	Reactive groups: 0

Topological Properties
Globularity: 0.0338166	Sterimol/B1: 3.21264	Sterimol/B2: 3.71609	Sterimol/B3: 4.50849
Sterimol/B4: 5.28033	Sterimol/L: 23.5746

Surface and Volume Properties
Accessible surface: 758.119	Positive charged surface: 543.208	Negative charged surface: 214.911	Volume: 423.5
Hydrophobic surface: 590.973	Hydrophilic surface: 167.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01066935
CHEMDIV-ZINC06943241