MMsINC Database Search


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MMsINC code: MMs00628445

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C1CC1c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-22-16-9-7-14(8-10-16)11-12-20-19(21)18-13-17(18)15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,20,21)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6698 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.45388	SlogP: 3.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0723411	Sterimol/B1: 3.10459	Sterimol/B2: 3.96103	Sterimol/B3: 4.44444
Sterimol/B4: 6.16162	Sterimol/L: 16.4993

Surface and Volume Properties
Accessible surface: 586.169	Positive charged surface: 397.028	Negative charged surface: 189.141	Volume: 306.5
Hydrophobic surface: 527.922	Hydrophilic surface: 58.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.