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| SMILES: | O1c2cccnc2N(CC(=O)NCC[NH+](C)C2CCCCC2)C(=O)C1c1ccccc1 |
| InChI: | InChI=1/C24H30N4O3/c1-27(19-11-6-3-7-12-19)16-15-25-21(29)17-28-23-20(13-8-14-26-23)31-22(24(28)30)18-9-4-2-5-10-18/h2,4-5,8-10,13-14,19,22H,3,6-7,11-12,15-17H2,1H3,(H,25,29)/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=91.0782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -4.01843 | SlogP: 1.6074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115673 | Sterimol/B1: 4.1329 | Sterimol/B2: 4.46924 | Sterimol/B3: 4.5329 | |||
| Sterimol/B4: 8.30927 | Sterimol/L: 17.5946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.9 | Positive charged surface: 542.762 | Negative charged surface: 193.138 | Volume: 425 | |||
| Hydrophobic surface: 621.376 | Hydrophilic surface: 114.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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