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MMsINC code: MMs00805286

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(CC(O)CNC1CCCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H28N2O3/c1-14(21)20-16-8-10-18(11-9-16)23-13-17(22)12-19-15-6-4-2-3-5-7-15/h8-11,15,17,19,22H,2-7,12-13H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0598 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -3.19547	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.0299123	Sterimol/B1: 3.17943	Sterimol/B2: 3.38758	Sterimol/B3: 3.71533
Sterimol/B4: 5.23289	Sterimol/L: 20.9318

Surface and Volume Properties
Accessible surface: 621.251	Positive charged surface: 442.591	Negative charged surface: 178.66	Volume: 328.875
Hydrophobic surface: 511.788	Hydrophilic surface: 109.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00805287
CHEMBRIDGE-ZINC04866249