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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)=74.0077 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: 0.0724833 | Sterimol/B1: 1.98178 | Sterimol/B2: 3.26085 | Sterimol/B3: 5.21338 | |||
| Sterimol/B4: 7.17592 | Sterimol/L: 19.0269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.541 | Positive charged surface: 512.735 | Negative charged surface: 192.805 | Volume: 403.625 | |||
| Hydrophobic surface: 482.785 | Hydrophilic surface: 222.756 | |||||
| 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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