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| SMILES: | O(CCCC(=O)NC=1NC(=O)CC(N=1)c1ccc(cc1)C)c1ccccc1 |
| InChI: | InChI=1/C21H23N3O3/c1-15-9-11-16(12-10-15)18-14-20(26)24-21(22-18)23-19(25)8-5-13-27-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H2,22,23,24,25,26)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.9169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.433 g/mol | logS: -4.67471 | SlogP: 2.98292 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0245261 | Sterimol/B1: 2.01212 | Sterimol/B2: 2.88809 | Sterimol/B3: 3.98402 | |||
| Sterimol/B4: 10.5056 | Sterimol/L: 19.0212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.448 | Positive charged surface: 431.747 | Negative charged surface: 248.701 | Volume: 359.125 | |||
| Hydrophobic surface: 545.59 | Hydrophilic surface: 134.858 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.