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| SMILES: | O=C([O-])C(NC(=O)NCC(c1ccccc1)c1ccccc1)C(CC)C |
| InChI: | InChI=1/C21H26N2O3/c1-3-15(2)19(20(24)25)23-21(26)22-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18-19H,3,14H2,1-2H3,(H,24,25)(H2,22,23,26)/p-1/t15-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=45.3887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.442 g/mol | logS: -4.57842 | SlogP: 2.2823 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.211514 | Sterimol/B1: 2.06601 | Sterimol/B2: 2.78361 | Sterimol/B3: 7.14592 | |||
| Sterimol/B4: 7.93241 | Sterimol/L: 15.7297 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.141 | Positive charged surface: 358.568 | Negative charged surface: 265.573 | Volume: 363.125 | |||
| Hydrophobic surface: 461.194 | Hydrophilic surface: 162.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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