MMsINC Database Search


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MMsINC code: MMs00885392

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCCOC)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N4O2/c1-27-13-12-23-21-20-19(16-6-4-3-5-7-16)14-26(22(20)25-15-24-21)17-8-10-18(28-2)11-9-17/h3-11,14-15H,12-13H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.815 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.25969	SlogP: 4.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0396305	Sterimol/B1: 2.8206	Sterimol/B2: 4.16591	Sterimol/B3: 5.20334
Sterimol/B4: 6.3063	Sterimol/L: 19.4485

Surface and Volume Properties
Accessible surface: 643.434	Positive charged surface: 469.72	Negative charged surface: 168.959	Volume: 367.125
Hydrophobic surface: 556.532	Hydrophilic surface: 86.902

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: no related molecules available.