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| SMILES: | O=C1N(C=Nc2c1cccc2)CCCCCC(=O)NC(C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H23N3O4/c26-19(24-20(22(28)29)16-9-3-1-4-10-16)13-5-2-8-14-25-15-23-18-12-7-6-11-17(18)21(25)27/h1,3-4,6-7,9-12,15,20H,2,5,8,13-14H2,(H,24,26)(H,28,29)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.6597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.435 g/mol | logS: -4.66573 | SlogP: 2.0655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.040551 | Sterimol/B1: 2.47395 | Sterimol/B2: 3.50298 | Sterimol/B3: 4.11635 | |||
| Sterimol/B4: 7.45941 | Sterimol/L: 20.5925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.705 | Positive charged surface: 415.771 | Negative charged surface: 281.934 | Volume: 375 | |||
| Hydrophobic surface: 512.282 | Hydrophilic surface: 185.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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