MMsINC Database Search


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MMsINC code: MMs00328081

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H20N2O3/c1-14-6-7-18-17(10-14)22(20(24)13-25-18)12-19(23)21-9-8-15-4-2-3-5-16(15)11-21/h2-7,10H,8-9,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.954 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.17247	SlogP: 2.57169	Reactive groups: 0

Topological Properties
Globularity: 0.106673	Sterimol/B1: 1.969	Sterimol/B2: 3.97918	Sterimol/B3: 4.30716
Sterimol/B4: 8.77086	Sterimol/L: 16.4409

Surface and Volume Properties
Accessible surface: 583.569	Positive charged surface: 369.118	Negative charged surface: 214.452	Volume: 324.625
Hydrophobic surface: 509.628	Hydrophilic surface: 73.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.