MMsINC Database Search


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MMsINC code: MMs00859763

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O=C1N(C(C(=O)Nc2c(cccc2C(C)C)C(C)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H26N2O3/c1-13(2)16-11-8-12-17(14(3)4)20(16)24-21(26)15(5)25-22(27)18-9-6-7-10-19(18)23(25)28/h6-15H,1-5H3,(H,24,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.264 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -6.64019	SlogP: 4.5566	Reactive groups: 0

Topological Properties
Globularity: 0.141125	Sterimol/B1: 2.13623	Sterimol/B2: 2.90171	Sterimol/B3: 5.57069
Sterimol/B4: 8.796	Sterimol/L: 16.2626

Surface and Volume Properties
Accessible surface: 639.813	Positive charged surface: 386.834	Negative charged surface: 252.978	Volume: 377.75
Hydrophobic surface: 475.793	Hydrophilic surface: 164.02

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.