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MMsINC code: MMs01150255

Type: Neutral
Formula: C₂₀H₂₈N₄O₃

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCCN)-c1ccc(OC)cc1

InChI:

InChI=1/C20H28N4O3/c1-26-16-11-9-15(10-12-16)19-22-20(27-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8655 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -4.20699	SlogP: 3.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0611217	Sterimol/B1: 2.37589	Sterimol/B2: 5.07467	Sterimol/B3: 5.07642
Sterimol/B4: 9.68878	Sterimol/L: 17.8906

Surface and Volume Properties
Accessible surface: 684.891	Positive charged surface: 525.909	Negative charged surface: 158.982	Volume: 367.625
Hydrophobic surface: 555.847	Hydrophilic surface: 129.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01150256
COMGENEX-ZINC04589866