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| SMILES: | O(C)c1cc(ccc1OC)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1 |
| InChI: | InChI=1/C25H29N5O6/c1-29-22-21(23(32)28-25(29)33)30(14-17(31)15-36-18-7-5-4-6-8-18)24(27-22)26-12-11-16-9-10-19(34-2)20(13-16)35-3/h4-10,13,17,31H,11-12,14-15H2,1-3H3,(H,26,27)(H,28,32,33)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.4207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 495.536 g/mol | logS: -4.76483 | SlogP: 2.56077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808194 | Sterimol/B1: 3.14702 | Sterimol/B2: 4.48827 | Sterimol/B3: 5.04712 | |||
| Sterimol/B4: 11.4375 | Sterimol/L: 21.668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 833.27 | Positive charged surface: 600.052 | Negative charged surface: 233.218 | Volume: 458.25 | |||
| Hydrophobic surface: 637.727 | Hydrophilic surface: 195.543 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.