MMsINC Database Search


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MMsINC code: MMs00397221

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O1CCCC1CNCC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c23-19(15-21-14-18-12-7-13-24-18)22-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20-21H,7,12-15H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0484 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.76087	SlogP: 2.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0717309	Sterimol/B1: 2.49145	Sterimol/B2: 3.43041	Sterimol/B3: 4.5095
Sterimol/B4: 8.54368	Sterimol/L: 17.6427

Surface and Volume Properties
Accessible surface: 632.285	Positive charged surface: 420.185	Negative charged surface: 212.099	Volume: 337.5
Hydrophobic surface: 572.392	Hydrophilic surface: 59.893

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.