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| SMILES: | O1C2C(OCC2n2nnc(c2)C[NH+](Cc2ccccc2)C)C(NC(=O)c2ccc(cc2)C)C1 |
| InChI: | InChI=1/C25H29N5O3/c1-17-8-10-19(11-9-17)25(31)26-21-15-32-24-22(16-33-23(21)24)30-14-20(27-28-30)13-29(2)12-18-6-4-3-5-7-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H,26,31)/p+1/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.9267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.547 g/mol | logS: -4.00042 | SlogP: 1.56702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0458825 | Sterimol/B1: 2.34076 | Sterimol/B2: 3.65604 | Sterimol/B3: 5.33956 | |||
| Sterimol/B4: 8.74904 | Sterimol/L: 23.7883 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 781.07 | Positive charged surface: 522.043 | Negative charged surface: 259.027 | Volume: 440.625 | |||
| Hydrophobic surface: 643.38 | Hydrophilic surface: 137.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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