MMsINC Database Search


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MMsINC code: MMs00419802

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OCC)=O)C(C)(C)C

InChI:

InChI=1/C18H24N2O4/c1-5-24-17(23)12-6-8-14(9-7-12)19-16(22)13-10-15(21)20(11-13)18(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0469 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.13136	SlogP: 2.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0658514	Sterimol/B1: 2.81485	Sterimol/B2: 4.17524	Sterimol/B3: 4.91806
Sterimol/B4: 5.01431	Sterimol/L: 18.972

Surface and Volume Properties
Accessible surface: 608.41	Positive charged surface: 412.086	Negative charged surface: 196.324	Volume: 329
Hydrophobic surface: 444.047	Hydrophilic surface: 164.363

Pharmacophoric Properties
Hydrogen bond donors: 1	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.