MMsINC Database Search


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MMsINC code: MMs00640242

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2

InChI:

InChI=1/C23H26N2O2/c1-4-27-16-11-9-15(10-12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-7-5-6-8-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.946 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.32933	SlogP: 5.4027	Reactive groups: 1

Topological Properties
Globularity: 0.259007	Sterimol/B1: 2.81202	Sterimol/B2: 2.9269	Sterimol/B3: 6.20265
Sterimol/B4: 7.97056	Sterimol/L: 14.9718

Surface and Volume Properties
Accessible surface: 600.553	Positive charged surface: 424.48	Negative charged surface: 176.072	Volume: 362.375
Hydrophobic surface: 472.394	Hydrophilic surface: 128.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.