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| SMILES: | Oc1cc(ccc1)-c1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NCCOC |
| InChI: | InChI=1/C20H27N5O3/c1-28-8-6-21-20(27)18-12-24-7-5-14(18)9-16(24)11-25-13-19(22-23-25)15-3-2-4-17(26)10-15/h2-4,10,13-14,16,18,26H,5-9,11-12H2,1H3,(H,21,27)/p+1/t14-,16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=50.7383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.476 g/mol | logS: -1.99116 | SlogP: -0.027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056089 | Sterimol/B1: 2.30425 | Sterimol/B2: 2.56458 | Sterimol/B3: 5.43434 | |||
| Sterimol/B4: 7.62281 | Sterimol/L: 21.349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.74 | Positive charged surface: 507.252 | Negative charged surface: 174.488 | Volume: 376.75 | |||
| Hydrophobic surface: 528.804 | Hydrophilic surface: 152.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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