MMsINC Database Search


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MMsINC code: MMs00596721

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)Nc1cc(ccc1)C)CC

InChI:

InChI=1/C19H21NO3/c1-3-23-19(22)17(13-15-9-5-4-6-10-15)18(21)20-16-11-7-8-14(2)12-16/h4-12,17H,3,13H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5537 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.38212	SlogP: 3.35549	Reactive groups: 0

Topological Properties
Globularity: 0.0949416	Sterimol/B1: 2.34569	Sterimol/B2: 3.87994	Sterimol/B3: 4.0392
Sterimol/B4: 8.17058	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 595.412	Positive charged surface: 365.577	Negative charged surface: 229.835	Volume: 316
Hydrophobic surface: 518.116	Hydrophilic surface: 77.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.