MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01179767

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1cccc1C(=O)N(Cc1ccncc1)C(CCc1ccccc1)C

InChI:

InChI=1/C21H22N2O2/c1-17(9-10-18-6-3-2-4-7-18)23(16-19-11-13-22-14-12-19)21(24)20-8-5-15-25-20/h2-8,11-15,17H,9-10,16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2174 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.0447	SlogP: 4.60467	Reactive groups: 0

Topological Properties
Globularity: 0.407946	Sterimol/B1: 2.10927	Sterimol/B2: 5.08633	Sterimol/B3: 5.41451
Sterimol/B4: 8.94559	Sterimol/L: 14.0382

Surface and Volume Properties
Accessible surface: 570.147	Positive charged surface: 357.001	Negative charged surface: 213.146	Volume: 338.625
Hydrophobic surface: 507.413	Hydrophilic surface: 62.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.