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| SMILES: | O(C(C)C)c1ccc(cc1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C25H29N3O3/c1-16(2)31-19-11-9-17(10-12-19)15-26-23(29)21-14-18-6-5-13-28(18)25(21)20-7-3-4-8-22(20)27-24(25)30/h3-4,7-12,16,18,21H,5-6,13-15H2,1-2H3,(H,26,29)(H,27,30)/p+1/t18-,21-,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.533 g/mol | logS: -4.88761 | SlogP: 2.5827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0932444 | Sterimol/B1: 3.65815 | Sterimol/B2: 5.0797 | Sterimol/B3: 5.59994 | |||
| Sterimol/B4: 5.73764 | Sterimol/L: 18.2983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.044 | Positive charged surface: 476.94 | Negative charged surface: 204.104 | Volume: 416.375 | |||
| Hydrophobic surface: 532.56 | Hydrophilic surface: 148.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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