MMsINC Database Search


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MMsINC code: MMs01820932

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H28N2O3/c1-13(2)11-15(20-17(22)23-18(3,4)5)16(21)19-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2155 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.32145	SlogP: 3.5086	Reactive groups: 0

Topological Properties
Globularity: 0.0763582	Sterimol/B1: 2.06749	Sterimol/B2: 2.95218	Sterimol/B3: 4.37537
Sterimol/B4: 7.59571	Sterimol/L: 17.9171

Surface and Volume Properties
Accessible surface: 621.31	Positive charged surface: 410.615	Negative charged surface: 210.695	Volume: 333.125
Hydrophobic surface: 456.457	Hydrophilic surface: 164.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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.