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| SMILES: | OC1CC(n2c3ncnc(N)c3nc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C30H29N5O2/c31-28-27-29(33-19-32-28)35(20-34-27)25-16-21(26(36)17-25)18-37-30(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,19-21,25-26,36H,16-18H2,(H2,31,32,33)/t21-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=165.292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.595 g/mol | logS: -7.2706 | SlogP: 5.1362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167676 | Sterimol/B1: 2.48194 | Sterimol/B2: 3.19161 | Sterimol/B3: 8.39641 | |||
| Sterimol/B4: 9.4659 | Sterimol/L: 19.8603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.916 | Positive charged surface: 518.325 | Negative charged surface: 256.591 | Volume: 473.125 | |||
| Hydrophobic surface: 578.209 | Hydrophilic surface: 196.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.