MMsINC Database Search


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MMsINC code: MMs01126954

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C23H28N4O/c1-16(2)17-11-13-18(14-12-17)24-22(28)25-21-15-20(23(3,4)5)26-27(21)19-9-7-6-8-10-19/h6-16H,1-5H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.687 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -6.14028	SlogP: 5.9372	Reactive groups: 0

Topological Properties
Globularity: 0.0420407	Sterimol/B1: 2.48504	Sterimol/B2: 4.70293	Sterimol/B3: 6.61847
Sterimol/B4: 6.77906	Sterimol/L: 17.8736

Surface and Volume Properties
Accessible surface: 703.94	Positive charged surface: 433.859	Negative charged surface: 270.081	Volume: 391.875
Hydrophobic surface: 564.704	Hydrophilic surface: 139.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.