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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=170.361 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: 0.167144 | Sterimol/B1: 2.42734 | Sterimol/B2: 3.38802 | Sterimol/B3: 7.41594 | |||
| Sterimol/B4: 9.16375 | Sterimol/L: 19.4257 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.806 | Positive charged surface: 517.885 | Negative charged surface: 252.921 | Volume: 474.625 | |||
| Hydrophobic surface: 592.805 | Hydrophilic surface: 178.001 | |||||
| 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.