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| SMILES: | O(C)c1cc(ccc1)C(CC(=O)NCCCOC)c1n2c(nc1)C(=CC=C2)C |
| InChI: | InChI=1/C22H27N3O3/c1-16-7-5-11-25-20(15-24-22(16)25)19(14-21(26)23-10-6-12-27-2)17-8-4-9-18(13-17)28-3/h4-5,7-9,11,13,15,19H,6,10,12,14H2,1-3H3,(H,23,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.2487 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.476 g/mol | logS: -2.91236 | SlogP: 3.454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805709 | Sterimol/B1: 2.48684 | Sterimol/B2: 3.94407 | Sterimol/B3: 5.36941 | |||
| Sterimol/B4: 10.5206 | Sterimol/L: 20.1605 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.504 | Positive charged surface: 527.241 | Negative charged surface: 174.262 | Volume: 384 | |||
| Hydrophobic surface: 630.658 | Hydrophilic surface: 70.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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