MMsINC Database Search


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MMsINC code: MMs01857082

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2nc3c(nc2n1CCCOCC)cccc3

InChI:

InChI=1/C21H22N4O2/c1-3-27-14-6-13-25-20(15-9-11-16(26-2)12-10-15)24-19-21(25)23-18-8-5-4-7-17(18)22-19/h4-5,7-12H,3,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.456 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -6.87957	SlogP: 4.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0369689	Sterimol/B1: 2.28533	Sterimol/B2: 2.41307	Sterimol/B3: 4.39289
Sterimol/B4: 11.8796	Sterimol/L: 17.9143

Surface and Volume Properties
Accessible surface: 654.449	Positive charged surface: 457.373	Negative charged surface: 197.076	Volume: 356.125
Hydrophobic surface: 550.516	Hydrophilic surface: 103.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.