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| SMILES: | OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C24H28N4O5/c1-14-7-9-17(10-8-14)26-24(33)28-18-12-16(13-20(29)21(18)30)23(32)27-19(22(25)31)11-15-5-3-2-4-6-15/h2-10,12,18-21,29-30H,11,13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t18-,19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=90.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.511 g/mol | logS: -4.3237 | SlogP: 0.74979 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154478 | Sterimol/B1: 3.6459 | Sterimol/B2: 4.80917 | Sterimol/B3: 6.27841 | |||
| Sterimol/B4: 9.04889 | Sterimol/L: 17.9202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.344 | Positive charged surface: 468.508 | Negative charged surface: 298.836 | Volume: 424 | |||
| Hydrophobic surface: 499.936 | Hydrophilic surface: 267.408 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.