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| SMILES: | O1C2C(OCC2n2nnc(c2)C[NH+](Cc2ccccc2)C)C(NC(=O)Nc2ccc(Oc3cccc c3)cc2)C1 |
| InChI: | InChI=1/C30H32N6O4/c1-35(16-21-8-4-2-5-9-21)17-23-18-36(34-33-23)27-20-39-28-26(19-38-29(27)28)32-30(37)31-22-12-14-25(15-13-22)40-24-10-6-3-7-11-24/h2-15,18,26-29H,16-17,19-20H2,1H3,(H2,31,32,37)/p+1/t26-,27-,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=88.2634 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 541.632 g/mol | logS: -5.20639 | SlogP: 3.4426 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319792 | Sterimol/B1: 4.04907 | Sterimol/B2: 4.3585 | Sterimol/B3: 4.88344 | |||
| Sterimol/B4: 6.7904 | Sterimol/L: 26.9145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 912.679 | Positive charged surface: 598.355 | Negative charged surface: 314.325 | Volume: 523 | |||
| Hydrophobic surface: 747.935 | Hydrophilic surface: 164.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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