MMsINC Database Search


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MMsINC code: MMs01149586

Type: Neutral
Formula: C₂₂H₂₈N₄O₄

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)COC)Cc1cc(OC)ccc1

InChI:

InChI=1/C22H28N4O4/c1-28-15-21(27)26-7-6-19-18(14-26)22(25-8-10-30-11-9-25)24-20(23-19)13-16-4-3-5-17(12-16)29-2/h3-5,12H,6-11,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.25 kcal/mol

Physical Properties
Molecular Weight: 412.49 g/mol	logS: -3.02259	SlogP: 1.71004	Reactive groups: 0

Topological Properties
Globularity: 0.0849621	Sterimol/B1: 3.68173	Sterimol/B2: 4.19638	Sterimol/B3: 4.56661
Sterimol/B4: 8.42125	Sterimol/L: 19.723

Surface and Volume Properties
Accessible surface: 706.242	Positive charged surface: 578.349	Negative charged surface: 127.893	Volume: 397.125
Hydrophobic surface: 610.312	Hydrophilic surface: 95.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.