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| SMILES: | O(C(=O)C=1C2C(C[NH+]3C(C2)c2[nH]c4c(c2CC3)cccc4)C2(N(C=1)CCc 1c2[nH]c2c1cccc2)C)C |
| InChI: | InChI=1/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/p+1/t22-,24+,27+,31-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.5842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.631 g/mol | logS: -5.50091 | SlogP: 4.01834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125324 | Sterimol/B1: 2.22348 | Sterimol/B2: 5.71618 | Sterimol/B3: 7.50808 | |||
| Sterimol/B4: 7.51726 | Sterimol/L: 18.8738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.369 | Positive charged surface: 527.539 | Negative charged surface: 221.537 | Volume: 485.875 | |||
| Hydrophobic surface: 661.859 | Hydrophilic surface: 97.51 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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