MMsINC Database Search


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MMsINC code: MMs01261283

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NCCC

InChI:

InChI=1/C19H21NO3/c1-2-12-20-18(21)14-23-19(22)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2051 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.95601	SlogP: 2.96547	Reactive groups: 1

Topological Properties
Globularity: 0.0373948	Sterimol/B1: 2.71653	Sterimol/B2: 3.64409	Sterimol/B3: 3.71425
Sterimol/B4: 4.73108	Sterimol/L: 21.9995

Surface and Volume Properties
Accessible surface: 619.537	Positive charged surface: 385.208	Negative charged surface: 223.424	Volume: 316.25
Hydrophobic surface: 507.953	Hydrophilic surface: 111.584

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.