MMsINC Database Search


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MMsINC code: MMs01746191

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O1CCC(NC(=O)N2c3c(CCc4c2cccc4)cccc3)CC1

InChI:

InChI=1/C20H22N2O2/c23-20(21-17-11-13-24-14-12-17)22-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)22/h1-8,17H,9-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3707 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.05998	SlogP: 3.81184	Reactive groups: 0

Topological Properties
Globularity: 0.177316	Sterimol/B1: 2.56398	Sterimol/B2: 3.42687	Sterimol/B3: 4.56375
Sterimol/B4: 9.29416	Sterimol/L: 14.0198

Surface and Volume Properties
Accessible surface: 559.287	Positive charged surface: 380.835	Negative charged surface: 178.451	Volume: 318.125
Hydrophobic surface: 529.261	Hydrophilic surface: 30.026

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.