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| SMILES: | O(CCNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)c1cc(ccc1C(C)C)C |
| InChI: | InChI=1/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=103.697 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -5.57186 | SlogP: 3.84209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15739 | Sterimol/B1: 2.28448 | Sterimol/B2: 6.20933 | Sterimol/B3: 6.9842 | |||
| Sterimol/B4: 8.63346 | Sterimol/L: 16.7582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.884 | Positive charged surface: 495.826 | Negative charged surface: 261.896 | Volume: 430 | |||
| Hydrophobic surface: 617.839 | Hydrophilic surface: 144.045 | |||||
| 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: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.