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| SMILES: | O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCCC[NH+](C)C1CCCCC1 |
| InChI: | InChI=1/C23H36N4O2/c1-4-16(2)21-23(29)26-20-15-17(11-12-19(20)25-21)22(28)24-13-8-14-27(3)18-9-6-5-7-10-18/h11-12,15-16,18,21,25H,4-10,13-14H2,1-3H3,(H,24,28)(H,26,29)/p+1/t16-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.2131 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.575 g/mol | logS: -4.47078 | SlogP: 2.4326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370939 | Sterimol/B1: 2.15874 | Sterimol/B2: 2.98887 | Sterimol/B3: 5.938 | |||
| Sterimol/B4: 6.20426 | Sterimol/L: 23.0826 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 743.527 | Positive charged surface: 569.873 | Negative charged surface: 173.654 | Volume: 423.75 | |||
| Hydrophobic surface: 557.111 | Hydrophilic surface: 186.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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