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| SMILES: | O(Cc1nnn(c1)CC1N2CC(C(C1)CC2)C(=O)NCCOC)c1ccccc1 |
| InChI: | InChI=1/C21H29N5O3/c1-28-10-8-22-21(27)20-14-25-9-7-16(20)11-18(25)13-26-12-17(23-24-26)15-29-19-5-3-2-4-6-19/h2-6,12,16,18,20H,7-11,13-15H2,1H3,(H,22,27)/t16-,18-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=101.769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.495 g/mol | logS: -1.95352 | SlogP: 1.8629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0788634 | Sterimol/B1: 2.17181 | Sterimol/B2: 3.09784 | Sterimol/B3: 5.71831 | |||
| Sterimol/B4: 8.47301 | Sterimol/L: 20.6915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.943 | Positive charged surface: 526.794 | Negative charged surface: 188.149 | Volume: 388.75 | |||
| Hydrophobic surface: 613.12 | Hydrophilic surface: 101.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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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