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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C([NH2+]Cc2ccc(cc2)-c2ccccc 2)C1 |
| InChI: | InChI=1/C29H32N2O4/c1-19(2)21-12-14-24(15-13-21)31-29(32)35-26-18-34-27-25(17-33-28(26)27)30-16-20-8-10-23(11-9-20)22-6-4-3-5-7-22/h3-15,19,25-28,30H,16-18H2,1-2H3,(H,31,32)/p+1/t25-,26+,27+,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.593 g/mol | logS: -7.68794 | SlogP: 4.5903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0219322 | Sterimol/B1: 2.24194 | Sterimol/B2: 3.80138 | Sterimol/B3: 4.38918 | |||
| Sterimol/B4: 6.42004 | Sterimol/L: 28.5051 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.44 | Positive charged surface: 570.162 | Negative charged surface: 276.846 | Volume: 477.25 | |||
| Hydrophobic surface: 710.513 | Hydrophilic surface: 140.927 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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