MMsINC Database Search


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MMsINC code: MMs00721687

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1ccccc1NC(=O)CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-13(14-7-3-2-4-8-14)19-17(22)11-12-18(23)20-15-9-5-6-10-16(15)21/h2-10,13,21H,11-12H2,1H3,(H,19,22)(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2437 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.25654	SlogP: 3.0838	Reactive groups: 0

Topological Properties
Globularity: 0.0297834	Sterimol/B1: 2.18592	Sterimol/B2: 2.41383	Sterimol/B3: 4.45935
Sterimol/B4: 6.57926	Sterimol/L: 18.8928

Surface and Volume Properties
Accessible surface: 604.761	Positive charged surface: 371.558	Negative charged surface: 233.204	Volume: 307
Hydrophobic surface: 462.214	Hydrophilic surface: 142.547

Pharmacophoric Properties
Hydrogen bond donors: 3	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.