MMsINC Database Search


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MMsINC code: MMs00349391

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H24N2O4/c1-3-13-4-6-14(7-5-13)16-15(12(2)22)17(23)18(24)20(16)10-8-19-9-11-21/h4-7,15-16,19,21H,3,8-11H2,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3736 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.55394	SlogP: 0.58397	Reactive groups: 0

Topological Properties
Globularity: 0.140094	Sterimol/B1: 2.31275	Sterimol/B2: 3.63597	Sterimol/B3: 4.55726
Sterimol/B4: 11.5669	Sterimol/L: 14.6285

Surface and Volume Properties
Accessible surface: 623.519	Positive charged surface: 411.533	Negative charged surface: 211.986	Volume: 328.625
Hydrophobic surface: 426.725	Hydrophilic surface: 196.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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