 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccccc1N1CCN(CC1)C(=O)C(NC(=O)C1CCCCC1)Cc1ccccc1 |
| InChI: | InChI=1/C27H35N3O3/c1-33-25-15-9-8-14-24(25)29-16-18-30(19-17-29)27(32)23(20-21-10-4-2-5-11-21)28-26(31)22-12-6-3-7-13-22/h2,4-5,8-11,14-15,22-23H,3,6-7,12-13,16-20H2,1H3,(H,28,31)/t23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=184.365 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.595 g/mol | logS: -5.43455 | SlogP: 3.65157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769918 | Sterimol/B1: 3.16111 | Sterimol/B2: 4.40264 | Sterimol/B3: 5.61989 | |||
| Sterimol/B4: 5.81944 | Sterimol/L: 19.7444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.705 | Positive charged surface: 542.696 | Negative charged surface: 199.009 | Volume: 453.875 | |||
| Hydrophobic surface: 675.967 | Hydrophilic surface: 65.738 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.