MMsINC Database Search


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MMsINC code: MMs03497550

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

OCCN(Cc1ccccc1)C(=O)CC(CC=C)C(=O)NCCO

InChI:

InChI=1/C18H26N2O4/c1-2-6-16(18(24)19-9-11-21)13-17(23)20(10-12-22)14-15-7-4-3-5-8-15/h2-5,7-8,16,21-22H,1,6,9-14H2,(H,19,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2471 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -1.83596	SlogP: 0.9648	Reactive groups: 0

Topological Properties
Globularity: 0.259844	Sterimol/B1: 2.4385	Sterimol/B2: 4.96523	Sterimol/B3: 6.2342
Sterimol/B4: 8.46035	Sterimol/L: 15.6347

Surface and Volume Properties
Accessible surface: 632.536	Positive charged surface: 440.426	Negative charged surface: 192.11	Volume: 338.5
Hydrophobic surface: 446.031	Hydrophilic surface: 186.505

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: no related molecules available.