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| SMILES: | O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCC(C[NH+](CC)CC)C |
| InChI: | InChI=1/C21H34N4O2/c1-6-15(5)19-21(27)24-18-11-16(9-10-17(18)23-19)20(26)22-12-14(4)13-25(7-2)8-3/h9-11,14-15,19,23H,6-8,12-13H2,1-5H3,(H,22,26)(H,24,27)/p+1/t14-,15+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.8844 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.537 g/mol | logS: -3.85583 | SlogP: 1.7559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316101 | Sterimol/B1: 3.35273 | Sterimol/B2: 3.98271 | Sterimol/B3: 4.2349 | |||
| Sterimol/B4: 5.00696 | Sterimol/L: 21.8979 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.783 | Positive charged surface: 509.958 | Negative charged surface: 190.826 | Volume: 399.625 | |||
| Hydrophobic surface: 480.692 | Hydrophilic surface: 220.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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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