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MMsINC code: MMs01173811

Type: Neutral
Formula: C₂₂H₂₈N₄O₂

SMILES:

O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C(NCCN(C)C)C

InChI:

InChI=1/C22H28N4O2/c1-5-28-20-13-9-8-12-19(20)26-21(16(2)23-14-15-25(3)4)24-18-11-7-6-10-17(18)22(26)27/h6-13,16,23H,5,14-15H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.866 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.27895	SlogP: 3.3154	Reactive groups: 0

Topological Properties
Globularity: 0.300222	Sterimol/B1: 2.19244	Sterimol/B2: 4.67178	Sterimol/B3: 8.48321
Sterimol/B4: 8.49037	Sterimol/L: 15.9656

Surface and Volume Properties
Accessible surface: 672.7	Positive charged surface: 475.413	Negative charged surface: 197.287	Volume: 389.5
Hydrophobic surface: 580.979	Hydrophilic surface: 91.721

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

MMs01173812
COMGENEX-ZINC05091993