MMsINC Database Search


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MMsINC code: MMs01466797

Type: Neutral
Formula: C₂₃H₃₀N₂O₄

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C(C)(C)C)CC(=O)NCCOC

InChI:

InChI=1/C23H30N2O4/c1-23(2,3)15-9-10-19-17(13-15)21(16-7-5-6-8-18(16)25-19)22(27)29-14-20(26)24-11-12-28-4/h5-8,15H,9-14H2,1-4H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.574 kcal/mol

Physical Properties
Molecular Weight: 398.503 g/mol	logS: -5.82005	SlogP: 3.30514	Reactive groups: 0

Topological Properties
Globularity: 0.056535	Sterimol/B1: 2.28871	Sterimol/B2: 3.26261	Sterimol/B3: 4.98811
Sterimol/B4: 11.3808	Sterimol/L: 17.8581

Surface and Volume Properties
Accessible surface: 715.225	Positive charged surface: 501.367	Negative charged surface: 208.08	Volume: 396.25
Hydrophobic surface: 559.811	Hydrophilic surface: 155.414

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.