MMsINC Database Search


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MMsINC code: MMs03641434

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)NC(CCc1ccccc1)C)CC(C)C)C

InChI:

InChI=1/C18H28N2O3/c1-13(2)12-16(17(21)23-4)20-18(22)19-14(3)10-11-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H2,19,20,22)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.936 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.93027	SlogP: 2.89457	Reactive groups: 1

Topological Properties
Globularity: 0.118486	Sterimol/B1: 2.76471	Sterimol/B2: 2.90183	Sterimol/B3: 6.34044
Sterimol/B4: 7.96049	Sterimol/L: 17.0732

Surface and Volume Properties
Accessible surface: 647.113	Positive charged surface: 440.788	Negative charged surface: 206.325	Volume: 337.5
Hydrophobic surface: 515.328	Hydrophilic surface: 131.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.