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| SMILES: | O1C2C(OCC2NC(=O)c2ccc(cc2)C)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C25H24N4O5/c1-14-2-4-15(5-3-14)24(30)27-18-11-31-23-19(12-32-22(18)23)29-25-26-9-8-17(28-25)16-6-7-20-21(10-16)34-13-33-20/h2-10,18-19,22-23H,11-13H2,1H3,(H,27,30)(H,26,28,29)/t18-,19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=114.823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.49 g/mol | logS: -6.03357 | SlogP: 2.55742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0162269 | Sterimol/B1: 3.42081 | Sterimol/B2: 3.56207 | Sterimol/B3: 3.93694 | |||
| Sterimol/B4: 8.66111 | Sterimol/L: 23.031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.156 | Positive charged surface: 517.104 | Negative charged surface: 242.992 | Volume: 421.625 | |||
| Hydrophobic surface: 601.42 | Hydrophilic surface: 163.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: no related molecules available.