MMsINC Database Search


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MMsINC code: MMs00849886

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N2O2/c1-14-8-9-18(10-15(14)2)21-19(23)13-22-12-17(11-20(22)24)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0802 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.33608	SlogP: 3.25804	Reactive groups: 0

Topological Properties
Globularity: 0.069157	Sterimol/B1: 3.17906	Sterimol/B2: 3.43891	Sterimol/B3: 4.79685
Sterimol/B4: 6.68152	Sterimol/L: 17.5486

Surface and Volume Properties
Accessible surface: 606.737	Positive charged surface: 377.103	Negative charged surface: 229.634	Volume: 327
Hydrophobic surface: 525.347	Hydrophilic surface: 81.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.