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MMsINC code: MMs02171685

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCCCCCC)Cc1ccccc1)CC

InChI:

InChI=1/C18H28N2O3/c1-3-5-6-10-13-19-18(22)20-16(17(21)23-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3,(H2,19,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1365 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.24372	SlogP: 3.04027	Reactive groups: 1

Topological Properties
Globularity: 0.0417218	Sterimol/B1: 3.22772	Sterimol/B2: 3.75342	Sterimol/B3: 5.90479
Sterimol/B4: 7.59405	Sterimol/L: 19.066

Surface and Volume Properties
Accessible surface: 670.334	Positive charged surface: 472.761	Negative charged surface: 197.573	Volume: 339.5
Hydrophobic surface: 542.745	Hydrophilic surface: 127.589

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.