MMsINC Database Search


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MMsINC code: MMs01291324

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccccc1C(=O)NCc1ccccc1)CCCC

InChI:

InChI=1/C19H21NO3/c1-2-3-13-23-19(22)17-12-8-7-11-16(17)18(21)20-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7291 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.72484	SlogP: 3.8399	Reactive groups: 0

Topological Properties
Globularity: 0.0458141	Sterimol/B1: 2.30473	Sterimol/B2: 3.14394	Sterimol/B3: 4.31404
Sterimol/B4: 8.55728	Sterimol/L: 18.8855

Surface and Volume Properties
Accessible surface: 618.097	Positive charged surface: 393.959	Negative charged surface: 224.138	Volume: 314.625
Hydrophobic surface: 533.143	Hydrophilic surface: 84.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.