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| SMILES: | O1C(C(NC(=O)C(NC(=O)C([NH3+])C)C)Cc2ccccc2)C1CC(C)C |
| InChI: | InChI=1/C20H31N3O3/c1-12(2)10-17-18(26-17)16(11-15-8-6-5-7-9-15)23-20(25)14(4)22-19(24)13(3)21/h5-9,12-14,16-18H,10-11,21H2,1-4H3,(H,22,24)(H,23,25)/p+1/t13-,14-,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.1238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.494 g/mol | logS: -3.93734 | SlogP: 0.66247 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.108968 | Sterimol/B1: 2.85459 | Sterimol/B2: 3.76746 | Sterimol/B3: 4.93602 | |||
| Sterimol/B4: 7.58572 | Sterimol/L: 14.661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.355 | Positive charged surface: 446.003 | Negative charged surface: 185.352 | Volume: 382.75 | |||
| Hydrophobic surface: 435.173 | Hydrophilic surface: 196.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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