MMsINC Database Search


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MMsINC code: MMs00420080

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O3/c1-2-14-5-7-16(8-6-14)20-18(22)15-9-11-21(12-10-15)19(23)17-4-3-13-24-17/h3-8,13,15H,2,9-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8638 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.47102	SlogP: 3.33287	Reactive groups: 0

Topological Properties
Globularity: 0.060584	Sterimol/B1: 3.15597	Sterimol/B2: 3.26489	Sterimol/B3: 4.53228
Sterimol/B4: 6.45077	Sterimol/L: 18.2741

Surface and Volume Properties
Accessible surface: 597.001	Positive charged surface: 384.995	Negative charged surface: 212.006	Volume: 318.75
Hydrophobic surface: 505.238	Hydrophilic surface: 91.763

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.