MMsINC Database Search


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MMsINC code: MMs01448148

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

o1cccc1CNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C

InChI:

InChI=1/C18H22N2O4/c1-12(2)16(18(22)19-11-15-5-4-10-24-15)20-17(21)13-6-8-14(23-3)9-7-13/h4-10,12,16H,11H2,1-3H3,(H,19,22)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.358 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -4.00418	SlogP: 2.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0760599	Sterimol/B1: 2.00444	Sterimol/B2: 3.64996	Sterimol/B3: 5.97778
Sterimol/B4: 6.20844	Sterimol/L: 19.4762

Surface and Volume Properties
Accessible surface: 608.465	Positive charged surface: 378.546	Negative charged surface: 229.919	Volume: 322
Hydrophobic surface: 484.651	Hydrophilic surface: 123.814

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.