 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(C=C1C[NH+](C(C(C)C)c1nnnn1C(CC)(C)C)CCO)cc(cc2)C |
| InChI: | InChI=1/C23H34N6O2/c1-7-23(5,6)29-21(25-26-27-29)20(15(2)3)28(10-11-30)14-18-13-17-12-16(4)8-9-19(17)24-22(18)31/h8-9,12-13,15,20,30H,7,10-11,14H2,1-6H3,(H,24,31)/p+1/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.1222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.573 g/mol | logS: -3.72812 | SlogP: 2.14362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.284926 | Sterimol/B1: 2.44651 | Sterimol/B2: 3.73363 | Sterimol/B3: 6.07475 | |||
| Sterimol/B4: 10.4392 | Sterimol/L: 14.784 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.231 | Positive charged surface: 439.401 | Negative charged surface: 192.107 | Volume: 437.625 | |||
| Hydrophobic surface: 511.375 | Hydrophilic surface: 152.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
