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MMsINC code: MMs03451652

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

O=C1Nc2c(nccc2CN2CCCCC2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C20H23N5O/c26-20-16-5-4-9-21-18(16)25(15-6-7-15)19-17(23-20)14(8-10-22-19)13-24-11-2-1-3-12-24/h4-5,8-10,15H,1-3,6-7,11-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.566 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -2.74486	SlogP: 3.5951	Reactive groups: 0

Topological Properties
Globularity: 0.141709	Sterimol/B1: 2.64079	Sterimol/B2: 3.81237	Sterimol/B3: 5.14114
Sterimol/B4: 7.57542	Sterimol/L: 15.2696

Surface and Volume Properties
Accessible surface: 594.422	Positive charged surface: 439.728	Negative charged surface: 154.694	Volume: 341.5
Hydrophobic surface: 490.112	Hydrophilic surface: 104.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03451653
PUBCHEM-ZINC05933757