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| SMILES: | O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CN(CC2)C(=O)CCCC(=O)[O-] |
| InChI: | InChI=1/C23H23N3O5/c27-20(7-4-8-21(28)29)25-11-12-26-19(14-25)22(30)24-18-10-9-16(13-17(18)23(26)31)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,19H,4,7-8,11-12,14H2,(H,24,30)(H,28,29)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=105.658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.445 g/mol | logS: -4.63965 | SlogP: 0.8789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312453 | Sterimol/B1: 3.03774 | Sterimol/B2: 3.33472 | Sterimol/B3: 3.52958 | |||
| Sterimol/B4: 6.1312 | Sterimol/L: 22.6925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.455 | Positive charged surface: 404.479 | Negative charged surface: 274.129 | Volume: 389 | |||
| Hydrophobic surface: 467.992 | Hydrophilic surface: 215.463 | |||||
| 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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