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| SMILES: | O=C(N(CC)CC)c1cc2C3C(CC=C3)C(Nc2cc1)C(=O)[O-] |
| InChI: | InChI=1/C18H22N2O3/c1-3-20(4-2)17(21)11-8-9-15-14(10-11)12-6-5-7-13(12)16(19-15)18(22)23/h5-6,8-10,12-13,16,19H,3-4,7H2,1-2H3,(H,22,23)/p-1/t12-,13-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.7106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.377 g/mol | logS: -2.80353 | SlogP: 1.3723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103723 | Sterimol/B1: 3.56729 | Sterimol/B2: 4.47403 | Sterimol/B3: 4.79743 | |||
| Sterimol/B4: 5.4575 | Sterimol/L: 14.964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.98 | Positive charged surface: 346.891 | Negative charged surface: 201.089 | Volume: 308.75 | |||
| Hydrophobic surface: 353.798 | Hydrophilic surface: 194.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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