MMsINC Database Search


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MMsINC code: MMs01176824

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ccc(N)cc1C(=O)NCCCOC

InChI:

InChI=1/C22H30N4O3/c1-28-15-5-10-24-22(27)18-16-17(23)8-9-19(18)25-11-13-26(14-12-25)20-6-3-4-7-21(20)29-2/h3-4,6-9,16H,5,10-15,23H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.22 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -3.44468	SlogP: 2.3703	Reactive groups: 0

Topological Properties
Globularity: 0.0294834	Sterimol/B1: 2.72622	Sterimol/B2: 3.50163	Sterimol/B3: 3.66229
Sterimol/B4: 11.14	Sterimol/L: 20.1257

Surface and Volume Properties
Accessible surface: 735.906	Positive charged surface: 586.959	Negative charged surface: 148.947	Volume: 399
Hydrophobic surface: 612.354	Hydrophilic surface: 123.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.