MMsINC Database Search


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MMsINC code: MMs03515654

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(CCCC)CCCNC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C18H28N2O4/c1-3-4-12-24-13-8-11-19-18(22)20-16(17(21)23-2)14-15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11-14H2,1-2H3,(H2,19,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.677 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.23048	SlogP: 2.27667	Reactive groups: 1

Topological Properties
Globularity: 0.032259	Sterimol/B1: 2.92761	Sterimol/B2: 4.00614	Sterimol/B3: 6.31142
Sterimol/B4: 6.64342	Sterimol/L: 19.9551

Surface and Volume Properties
Accessible surface: 693.794	Positive charged surface: 515.189	Negative charged surface: 178.605	Volume: 350.25
Hydrophobic surface: 583.094	Hydrophilic surface: 110.7

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.