MMsINC Database Search


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MMsINC code: MMs01630498

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(CC(=O)N(CC(=O)NC(C)(C)C)CC)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C23H30N2O3/c1-5-25(16-21(26)24-23(2,3)4)22(27)17-28-20-14-10-9-13-19(20)15-18-11-7-6-8-12-18/h6-14H,5,15-17H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.458 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.78618	SlogP: 3.41937	Reactive groups: 0

Topological Properties
Globularity: 0.0664797	Sterimol/B1: 2.322	Sterimol/B2: 3.35143	Sterimol/B3: 3.98276
Sterimol/B4: 10.9691	Sterimol/L: 16.9061

Surface and Volume Properties
Accessible surface: 690.666	Positive charged surface: 449.221	Negative charged surface: 241.445	Volume: 397.5
Hydrophobic surface: 569.29	Hydrophilic surface: 121.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.