MMsINC Database Search


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MMsINC code: MMs01426137

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN(C(=O)c1nc2c(cc1)cccc2)C

InChI:

InChI=1/C20H20N2O2/c1-3-24-17-11-8-15(9-12-17)14-22(2)20(23)19-13-10-16-6-4-5-7-18(16)21-19/h4-13H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.271 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.31197	SlogP: 4.1721	Reactive groups: 0

Topological Properties
Globularity: 0.105158	Sterimol/B1: 2.51368	Sterimol/B2: 3.04201	Sterimol/B3: 5.87237
Sterimol/B4: 6.03594	Sterimol/L: 18.2172

Surface and Volume Properties
Accessible surface: 586.116	Positive charged surface: 377.406	Negative charged surface: 203.491	Volume: 321.875
Hydrophobic surface: 507.184	Hydrophilic surface: 78.932

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.