 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2cc(ccc2NC1C(C)C)C(=O)NCC(C[NH+](CC)CC)C |
| InChI: | InChI=1/C20H32N4O2/c1-6-24(7-2)12-14(5)11-21-19(25)15-8-9-16-17(10-15)23-20(26)18(22-16)13(3)4/h8-10,13-14,18,22H,6-7,11-12H2,1-5H3,(H,21,25)(H,23,26)/p+1/t14-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.9532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.51 g/mol | logS: -3.34061 | SlogP: 1.3658 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458018 | Sterimol/B1: 2.32987 | Sterimol/B2: 2.5667 | Sterimol/B3: 5.23518 | |||
| Sterimol/B4: 6.02816 | Sterimol/L: 20.7563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.697 | Positive charged surface: 489.744 | Negative charged surface: 185.953 | Volume: 381 | |||
| Hydrophobic surface: 450.795 | Hydrophilic surface: 224.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
