 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2 |
| InChI: | InChI=1/C27H34N2O/c1-19-11-13-22(14-12-19)17-29-18-23(24-8-4-5-10-26(24)29)15-16-27(30)28-25-9-6-7-20(2)21(25)3/h4-5,8,10-14,18,20-21,25H,6-7,9,15-17H2,1-3H3,(H,28,30)/t20-,21-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.8278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.582 g/mol | logS: -6.08826 | SlogP: 6.13789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0383454 | Sterimol/B1: 2.16069 | Sterimol/B2: 2.83 | Sterimol/B3: 5.31557 | |||
| Sterimol/B4: 8.34492 | Sterimol/L: 21.8308 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.12 | Positive charged surface: 488.487 | Negative charged surface: 248.815 | Volume: 433.25 | |||
| Hydrophobic surface: 651.932 | Hydrophilic surface: 90.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.