 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C21H24N4O/c1-14-10-15(2)12-17(11-14)22-21(26)25-9-5-6-16(13-25)20-23-18-7-3-4-8-19(18)24-20/h3-4,7-8,10-12,16H,5-6,9,13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.3786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.45 g/mol | logS: -4.77787 | SlogP: 4.59124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0429211 | Sterimol/B1: 1.969 | Sterimol/B2: 3.5832 | Sterimol/B3: 4.29429 | |||
| Sterimol/B4: 8.97872 | Sterimol/L: 19.527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.272 | Positive charged surface: 417.818 | Negative charged surface: 219.454 | Volume: 347.5 | |||
| Hydrophobic surface: 569.194 | Hydrophilic surface: 68.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.