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| SMILES: | O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CN(CC2)C(=O)CC1(CCCC1)CC( =O)[O-] |
| InChI: | InChI=1/C27H29N3O5/c31-23(15-27(16-24(32)33)10-4-5-11-27)29-12-13-30-22(17-29)25(34)28-21-9-8-19(14-20(21)26(30)35)18-6-2-1-3-7-18/h1-3,6-9,14,22H,4-5,10-13,15-17H2,(H,28,34)(H,32,33)/p-1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=127.747 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.537 g/mol | logS: -6.59849 | SlogP: 2.0492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052616 | Sterimol/B1: 3.33558 | Sterimol/B2: 4.28303 | Sterimol/B3: 4.72145 | |||
| Sterimol/B4: 6.30855 | Sterimol/L: 21.3326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.549 | Positive charged surface: 461.388 | Negative charged surface: 278.329 | Volume: 447.125 | |||
| Hydrophobic surface: 558.142 | Hydrophilic surface: 186.407 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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: 0 | ||||
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