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| SMILES: | O(C)c1ccc(cc1)-c1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NC1CC1 |
| InChI: | InChI=1/C21H27N5O2/c1-28-18-6-2-14(3-7-18)20-13-26(24-23-20)11-17-10-15-8-9-25(17)12-19(15)21(27)22-16-4-5-16/h2-3,6-7,13,15-17,19H,4-5,8-12H2,1H3,(H,22,27)/t15-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.48 g/mol | logS: -2.83762 | SlogP: 2.2091 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831163 | Sterimol/B1: 3.03915 | Sterimol/B2: 5.03581 | Sterimol/B3: 5.65308 | |||
| Sterimol/B4: 6.76137 | Sterimol/L: 16.993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.552 | Positive charged surface: 462.826 | Negative charged surface: 203.726 | Volume: 372.75 | |||
| Hydrophobic surface: 532.062 | Hydrophilic surface: 134.49 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
