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| SMILES: | OC(Cc1ccc2c(cccc2)c1C(=O)NC(C)(C)C)CCc1ccc2c(cccc2)c1C(=O)NC (C)(C)C |
| InChI: | InChI=1/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=159.161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 524.705 g/mol | logS: -9.25979 | SlogP: 6.58574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169131 | Sterimol/B1: 2.52603 | Sterimol/B2: 3.61422 | Sterimol/B3: 5.99508 | |||
| Sterimol/B4: 9.18452 | Sterimol/L: 20.0136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.304 | Positive charged surface: 453.334 | Negative charged surface: 335.774 | Volume: 541 | |||
| Hydrophobic surface: 654.686 | Hydrophilic surface: 153.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.