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| SMILES: | O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CC(NC(=O)CC(CC(=O)[O-])(C )C)C2 |
| InChI: | InChI=1/C25H27N3O5/c1-25(2,13-22(30)31)12-21(29)26-17-11-20-23(32)27-19-9-8-16(15-6-4-3-5-7-15)10-18(19)24(33)28(20)14-17/h3-10,17,20H,11-14H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/p-1/t17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.499 g/mol | logS: -5.97785 | SlogP: 1.5613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400438 | Sterimol/B1: 3.12328 | Sterimol/B2: 3.57869 | Sterimol/B3: 3.86304 | |||
| Sterimol/B4: 8.06473 | Sterimol/L: 21.1524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.046 | Positive charged surface: 412.115 | Negative charged surface: 300.207 | Volume: 423.375 | |||
| Hydrophobic surface: 475.613 | Hydrophilic surface: 241.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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