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| SMILES: | O1C2C(OCC2n2nnc(c2)C[NH+](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)/p+1/t21-,22-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.1499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.546 g/mol | logS: -3.60332 | SlogP: 1.0238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393905 | Sterimol/B1: 3.68797 | Sterimol/B2: 4.23471 | Sterimol/B3: 4.59125 | |||
| Sterimol/B4: 6.75483 | Sterimol/L: 24.5349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.36 | Positive charged surface: 541.918 | Negative charged surface: 267.442 | Volume: 451.625 | |||
| Hydrophobic surface: 649.049 | Hydrophilic surface: 160.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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