MMsINC Database Search


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MMsINC code: MMs01142211

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CC)Cc1ccccc1OC

InChI:

InChI=1/C22H28N4O3/c1-3-21(27)26-9-8-18-17(15-26)22(25-10-12-29-13-11-25)24-20(23-18)14-16-6-4-5-7-19(16)28-2/h4-7H,3,8-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.939 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.08908	SlogP: 2.47364	Reactive groups: 0

Topological Properties
Globularity: 0.0945347	Sterimol/B1: 3.74542	Sterimol/B2: 3.79564	Sterimol/B3: 4.00436
Sterimol/B4: 9.27363	Sterimol/L: 16.539

Surface and Volume Properties
Accessible surface: 673.762	Positive charged surface: 536.343	Negative charged surface: 137.419	Volume: 389.625
Hydrophobic surface: 582.921	Hydrophilic surface: 90.841

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.