 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1)C(=O)NC1CC2[NH+](C(C1)CCC2)Cc1ccc(cc1)C |
| InChI: | InChI=1/C24H30N2O2/c1-17-9-11-18(12-10-17)16-26-21-6-4-7-22(26)15-20(14-21)25-24(27)19-5-3-8-23(13-19)28-2/h3,5,8-13,20-22H,4,6-7,14-16H2,1-2H3,(H,25,27)/p+1/t20-,21-,22+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.7709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.524 g/mol | logS: -5.00324 | SlogP: 3.16842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0532957 | Sterimol/B1: 2.25861 | Sterimol/B2: 3.46507 | Sterimol/B3: 4.42467 | |||
| Sterimol/B4: 8.66128 | Sterimol/L: 20.9856 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.361 | Positive charged surface: 483.36 | Negative charged surface: 202.001 | Volume: 400.375 | |||
| Hydrophobic surface: 631.995 | Hydrophilic surface: 53.366 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
