MMsINC Database Search


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MMsINC code: MMs01194291

Type: Tautomer
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)N(Cc1nccn1Cc1ccccc1)CCOC

InChI:

InChI=1/C22H26N4O3/c1-28-15-14-26(22(27)24-19-10-6-7-11-20(19)29-2)17-21-23-12-13-25(21)16-18-8-4-3-5-9-18/h3-13H,14-17H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5327 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -3.38107	SlogP: 4.1533	Reactive groups: 0

Topological Properties
Globularity: 0.225091	Sterimol/B1: 2.30633	Sterimol/B2: 2.47985	Sterimol/B3: 8.08298
Sterimol/B4: 9.53957	Sterimol/L: 16.4681

Surface and Volume Properties
Accessible surface: 689.539	Positive charged surface: 516.937	Negative charged surface: 172.602	Volume: 391.5
Hydrophobic surface: 641.033	Hydrophilic surface: 48.506

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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Parent related molecule:

MMs01194290
COMGENEX-ZINC06723572