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| SMILES: | O(Cc1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NCCOC)c1ccccc1 |
| InChI: | InChI=1/C21H29N5O3/c1-28-10-8-22-21(27)20-14-25-9-7-16(20)11-18(25)13-26-12-17(23-24-26)15-29-19-5-3-2-4-6-19/h2-6,12,16,18,20H,7-11,13-15H2,1H3,(H,22,27)/p+1/t16-,18+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.503 g/mol | logS: -1.92913 | SlogP: 0.4458 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790565 | Sterimol/B1: 2.25118 | Sterimol/B2: 3.36599 | Sterimol/B3: 4.87478 | |||
| Sterimol/B4: 11.1026 | Sterimol/L: 17.1216 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.045 | Positive charged surface: 545.684 | Negative charged surface: 172.361 | Volume: 395 | |||
| Hydrophobic surface: 609.636 | Hydrophilic surface: 108.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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