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| SMILES: | O=C(N\C(=C\c1cccnc1)\C(=O)N1CCC([NH+]2CCCCC2)CC1)c1ccccc1 |
| InChI: | InChI=1/C25H30N4O2/c30-24(21-9-3-1-4-10-21)27-23(18-20-8-7-13-26-19-20)25(31)29-16-11-22(12-17-29)28-14-5-2-6-15-28/h1,3-4,7-10,13,18-19,22H,2,5-6,11-12,14-17H2,(H,27,30)/p+1/b23-18- |
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Potential Energy Epot(MMFF94)=77.1132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.549 g/mol | logS: -3.85875 | SlogP: 1.9123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135421 | Sterimol/B1: 2.55601 | Sterimol/B2: 4.11896 | Sterimol/B3: 4.59459 | |||
| Sterimol/B4: 10.6624 | Sterimol/L: 17.0969 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.309 | Positive charged surface: 512.564 | Negative charged surface: 188.745 | Volume: 427 | |||
| Hydrophobic surface: 633.367 | Hydrophilic surface: 67.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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