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MMsINC code: MMs03546639

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1c2nc3c(cccc3)c(N)c2ccc1

InChI:

InChI=1/C20H22N4O2/c21-18-14-4-1-2-7-17(14)23-19-15(18)5-3-6-16(19)20(25)22-8-9-24-10-12-26-13-11-24/h1-7H,8-13H2,(H2,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.406 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.87648	SlogP: 2.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0163724	Sterimol/B1: 2.9	Sterimol/B2: 3.35204	Sterimol/B3: 3.40203
Sterimol/B4: 8.34766	Sterimol/L: 18.5839

Surface and Volume Properties
Accessible surface: 612.128	Positive charged surface: 427.845	Negative charged surface: 173.212	Volume: 338.5
Hydrophobic surface: 499.419	Hydrophilic surface: 112.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03546640
PUBCHEM-ZINC06117624