MMsINC Database Search


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MMsINC code: MMs00085724

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(N1CCc2c1cccc2)CCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C20H20N2O2/c23-19(21-13-11-15-5-1-3-7-17(15)21)9-10-20(24)22-14-12-16-6-2-4-8-18(16)22/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.866 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.503	SlogP: 2.94514	Reactive groups: 0

Topological Properties
Globularity: 0.0124062	Sterimol/B1: 2.375	Sterimol/B2: 2.38861	Sterimol/B3: 2.8268
Sterimol/B4: 6.97183	Sterimol/L: 16.9723

Surface and Volume Properties
Accessible surface: 576.635	Positive charged surface: 369.868	Negative charged surface: 206.766	Volume: 313.5
Hydrophobic surface: 511.381	Hydrophilic surface: 65.254

Pharmacophoric Properties
Hydrogen bond donors: 0	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.