MMsINC Database Search


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MMsINC code: MMs02178716

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C(CC(=O)c1ccccc1)c1ccccc1)CN)C(=O)CC

InChI:

InChI=1/C20H23NO3/c1-2-20(23)24-19(14-21)17(15-9-5-3-6-10-15)13-18(22)16-11-7-4-8-12-16/h3-12,17,19H,2,13-14,21H2,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5864 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.5843	SlogP: 3.3237	Reactive groups: 1

Topological Properties
Globularity: 0.207435	Sterimol/B1: 2.49643	Sterimol/B2: 3.74816	Sterimol/B3: 6.11933
Sterimol/B4: 7.50507	Sterimol/L: 15.4755

Surface and Volume Properties
Accessible surface: 596.992	Positive charged surface: 382.305	Negative charged surface: 214.686	Volume: 331.625
Hydrophobic surface: 487.289	Hydrophilic surface: 109.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.