MMsINC Database Search


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MMsINC code: MMs01138264

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H27N3O3/c1-6-16(3)24-23(27)21-14-20(19-12-11-18(28-4)13-22(19)29-5)25-26(21)17-9-7-15(2)8-10-17/h7-14,16H,6H2,1-5H3,(H,24,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.381 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -5.66389	SlogP: 4.39322	Reactive groups: 0

Topological Properties
Globularity: 0.0521028	Sterimol/B1: 2.15477	Sterimol/B2: 2.50091	Sterimol/B3: 5.44062
Sterimol/B4: 11.6384	Sterimol/L: 17.4597

Surface and Volume Properties
Accessible surface: 719.346	Positive charged surface: 499.789	Negative charged surface: 219.556	Volume: 394.25
Hydrophobic surface: 623.022	Hydrophilic surface: 96.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.