MMsINC Database Search


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MMsINC code: MMs03652765

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

OCC(NC(=O)\C=C\c1ccccc1)C(=O)N(CCC)CCC

InChI:

InChI=1/C18H26N2O3/c1-3-12-20(13-4-2)18(23)16(14-21)19-17(22)11-10-15-8-6-5-7-9-15/h5-11,16,21H,3-4,12-14H2,1-2H3,(H,19,22)/b11-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.79 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -2.95883	SlogP: 1.8255	Reactive groups: 0

Topological Properties
Globularity: 0.0505369	Sterimol/B1: 2.21102	Sterimol/B2: 2.76568	Sterimol/B3: 4.76546
Sterimol/B4: 8.74257	Sterimol/L: 18.0576

Surface and Volume Properties
Accessible surface: 625.192	Positive charged surface: 399.255	Negative charged surface: 225.937	Volume: 333
Hydrophobic surface: 470.406	Hydrophilic surface: 154.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.