MMsINC Database Search


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MMsINC code: MMs01659463

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C(NCCc1nc2c(n1CC(=O)NCCC)cccc2)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-2-13-22-20(26)15-25-18-11-7-6-10-17(18)24-19(25)12-14-23-21(27)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.984 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.20746	SlogP: 2.80137	Reactive groups: 0

Topological Properties
Globularity: 0.0778376	Sterimol/B1: 2.42171	Sterimol/B2: 3.21384	Sterimol/B3: 4.1589
Sterimol/B4: 11.6202	Sterimol/L: 18.1385

Surface and Volume Properties
Accessible surface: 676.243	Positive charged surface: 430.254	Negative charged surface: 245.989	Volume: 364.25
Hydrophobic surface: 554.699	Hydrophilic surface: 121.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.