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| SMILES: | O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CC(CC(C1)C)C)cccc2 |
| InChI: | InChI=1/C23H30N4O2/c1-15-11-16(2)14-27(13-15)10-6-9-24-23(29)20-12-18-21(26(20)3)17-7-4-5-8-19(17)25-22(18)28/h4-5,7-8,12,15-16H,6,9-11,13-14H2,1-3H3,(H,24,29)(H,25,28)/p+1/t15-,16+ |
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Potential Energy Epot(MMFF94)=43.6639 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.527 g/mol | logS: -3.97379 | SlogP: 2.2977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0286269 | Sterimol/B1: 2.36425 | Sterimol/B2: 2.66382 | Sterimol/B3: 5.35776 | |||
| Sterimol/B4: 6.91286 | Sterimol/L: 22.1597 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.637 | Positive charged surface: 511.207 | Negative charged surface: 205.43 | Volume: 404.5 | |||
| Hydrophobic surface: 535.466 | Hydrophilic surface: 181.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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