MMsINC Database Search


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MMsINC code: MMs01669058

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(c1cc(ccc1)C(=O)NC(C(=O)NCCC)C)c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-3-12-20-18(22)14(2)21-19(23)15-8-7-11-17(13-15)24-16-9-5-4-6-10-16/h4-11,13-14H,3,12H2,1-2H3,(H,20,22)(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0538 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.34248	SlogP: 3.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0298809	Sterimol/B1: 3.226	Sterimol/B2: 3.61252	Sterimol/B3: 4.42299
Sterimol/B4: 5.26871	Sterimol/L: 20.5119

Surface and Volume Properties
Accessible surface: 630.151	Positive charged surface: 387.943	Negative charged surface: 242.207	Volume: 328.125
Hydrophobic surface: 511.378	Hydrophilic surface: 118.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.