MMsINC Database Search


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MMsINC code: MMs01167129

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NC(C)c1ccccc1)CC(C)C

InChI:

InChI=1/C21H26N2O2/c1-15(2)14-25-21(22-17(4)18-11-6-5-7-12-18)23-20(24)19-13-9-8-10-16(19)3/h5-13,15,17H,14H2,1-4H3,(H,22,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9449 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.38969	SlogP: 4.61012	Reactive groups: 0

Topological Properties
Globularity: 0.146995	Sterimol/B1: 2.31124	Sterimol/B2: 4.72884	Sterimol/B3: 5.51941
Sterimol/B4: 10.0563	Sterimol/L: 13.9608

Surface and Volume Properties
Accessible surface: 644.063	Positive charged surface: 396.829	Negative charged surface: 247.234	Volume: 355.875
Hydrophobic surface: 558.799	Hydrophilic surface: 85.264

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

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Ions/Tautomers related molecules: no related molecules available.