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MMsINC code: MMs01058959

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

O1CCN(CC1)CCCNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C22H27N5O2/c1-17-25-20-4-2-9-24-22(20)27(17)19-7-5-18(6-8-19)16-21(28)23-10-3-11-26-12-14-29-15-13-26/h2,4-9H,3,10-16H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.966 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -4.0924	SlogP: 2.10989	Reactive groups: 0

Topological Properties
Globularity: 0.0228394	Sterimol/B1: 1.969	Sterimol/B2: 2.98148	Sterimol/B3: 4.3187
Sterimol/B4: 8.36698	Sterimol/L: 22.014

Surface and Volume Properties
Accessible surface: 715.623	Positive charged surface: 544.131	Negative charged surface: 171.493	Volume: 391.25
Hydrophobic surface: 621.649	Hydrophilic surface: 93.974

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

MMs01058960
CHEMDIV-ZINC06900801