MMsINC Database Search


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MMsINC code: MMs00743308

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CC)c1ccccc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C19H23NO3/c1-3-5-14-23-16-12-10-15(11-13-16)19(21)20-17-8-6-7-9-18(17)22-4-2/h6-13H,3-5,14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1657 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.82704	SlogP: 4.5165	Reactive groups: 0

Topological Properties
Globularity: 0.016666	Sterimol/B1: 2.69046	Sterimol/B2: 3.08795	Sterimol/B3: 5.08763
Sterimol/B4: 6.24405	Sterimol/L: 19.23

Surface and Volume Properties
Accessible surface: 632.232	Positive charged surface: 420.445	Negative charged surface: 211.788	Volume: 321
Hydrophobic surface: 539.916	Hydrophilic surface: 92.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.