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| SMILES: | O1C2C(OCC2n2nnc(c2)CN(Cc2ccccc2)C)C(NC(=O)COc2ccccc2)C1 |
| InChI: | InChI=1/C25H29N5O4/c1-29(12-18-8-4-2-5-9-18)13-19-14-30(28-27-19)22-16-34-24-21(15-33-25(22)24)26-23(31)17-32-20-10-6-3-7-11-20/h2-11,14,21-22,24-25H,12-13,15-17H2,1H3,(H,26,31)/t21-,22-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=136.776 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.538 g/mol | logS: -3.62771 | SlogP: 2.4409 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400797 | Sterimol/B1: 3.13459 | Sterimol/B2: 4.44756 | Sterimol/B3: 5.60135 | |||
| Sterimol/B4: 6.01288 | Sterimol/L: 25.0302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.034 | Positive charged surface: 531.048 | Negative charged surface: 273.986 | Volume: 443.75 | |||
| Hydrophobic surface: 658.944 | Hydrophilic surface: 146.09 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
