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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C(N)CCCC[NH3+] )(CC)C1=O |
| InChI: | InChI=1/C26H28N4O5/c1-2-26(35-24(32)19(28)8-5-6-10-27)18-12-21-22-16(11-15-7-3-4-9-20(15)29-22)13-30(21)23(31)17(18)14-34-25(26)33/h3-4,7,9,11-12,19H,2,5-6,8,10,13-14,27-28H2,1H3/p+1/t19-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.3473 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.541 g/mol | logS: -4.99189 | SlogP: 1.4828 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0811863 | Sterimol/B1: 2.57442 | Sterimol/B2: 4.97257 | Sterimol/B3: 7.52562 | |||
| Sterimol/B4: 8.2744 | Sterimol/L: 20.3583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.324 | Positive charged surface: 540.186 | Negative charged surface: 218.197 | Volume: 449.25 | |||
| Hydrophobic surface: 482.514 | Hydrophilic surface: 280.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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