MMsINC Database Search


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MMsINC code: MMs00519215

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCCC1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H22N2O3/c23-19(21-13-12-15-7-2-1-3-8-15)16-9-4-5-10-17(16)22-20(24)18-11-6-14-25-18/h1-5,7-10,18H,6,11-14H2,(H,21,23)(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4738 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.25749	SlogP: 2.77657	Reactive groups: 0

Topological Properties
Globularity: 0.0489508	Sterimol/B1: 3.02505	Sterimol/B2: 3.61452	Sterimol/B3: 3.63406
Sterimol/B4: 9.2296	Sterimol/L: 17.2744

Surface and Volume Properties
Accessible surface: 628.328	Positive charged surface: 409.292	Negative charged surface: 219.036	Volume: 334.75
Hydrophobic surface: 549.441	Hydrophilic surface: 78.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.