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| SMILES: | O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C24H28N4O2/c1-3-28-14-8-9-17(28)16-25-24(29)19-15-23(26-20-11-5-4-10-18(19)20)27-21-12-6-7-13-22(21)30-2/h4-7,10-13,15,17H,3,8-9,14,16H2,1-2H3,(H,25,29)(H,26,27)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.522 g/mol | logS: -4.8546 | SlogP: 2.784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0434639 | Sterimol/B1: 2.48272 | Sterimol/B2: 3.6233 | Sterimol/B3: 4.69186 | |||
| Sterimol/B4: 10.7195 | Sterimol/L: 17.8215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.32 | Positive charged surface: 493.919 | Negative charged surface: 197.542 | Volume: 413.875 | |||
| Hydrophobic surface: 601.766 | Hydrophilic surface: 94.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
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