MMsINC Database Search


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MMsINC code: MMs01162052

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C(C)C)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H27N3O2/c1-15(2)17(4)24-23(27)22-14-21(18-9-7-11-20(13-18)28-5)25-26(22)19-10-6-8-16(3)12-19/h6-15,17H,1-5H3,(H,24,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0254 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.81528	SlogP: 4.63062	Reactive groups: 0

Topological Properties
Globularity: 0.0470985	Sterimol/B1: 2.41961	Sterimol/B2: 2.54492	Sterimol/B3: 4.59663
Sterimol/B4: 11.9374	Sterimol/L: 18.152

Surface and Volume Properties
Accessible surface: 697.051	Positive charged surface: 446.07	Negative charged surface: 250.981	Volume: 387
Hydrophobic surface: 591.59	Hydrophilic surface: 105.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.