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MMsINC code: MMs00967808

Type: Neutral
Formula: C₂₂H₃₃N₅O₂

SMILES:

o1nc(nc1CCC(=O)NCCCN1CCN(CC1)CCC)-c1ccc(cc1)C

InChI:

InChI=1/C22H33N5O2/c1-3-12-26-14-16-27(17-15-26)13-4-11-23-20(28)9-10-21-24-22(25-29-21)19-7-5-18(2)6-8-19/h5-8H,3-4,9-17H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7043 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -4.42254	SlogP: 2.51149	Reactive groups: 0

Topological Properties
Globularity: 0.0172374	Sterimol/B1: 2.43599	Sterimol/B2: 3.27796	Sterimol/B3: 3.64355
Sterimol/B4: 8.29987	Sterimol/L: 25.5153

Surface and Volume Properties
Accessible surface: 777.816	Positive charged surface: 580.309	Negative charged surface: 197.507	Volume: 408.875
Hydrophobic surface: 652.251	Hydrophilic surface: 125.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00967809
CHEMDIV-ZINC04921214