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| SMILES: | O=C(NC(CCCC[NH+](CC)CC)c1ccccc1)c1ccc(NC(=O)C)cc1 |
| InChI: | InChI=1/C24H33N3O2/c1-4-27(5-2)18-10-9-13-23(20-11-7-6-8-12-20)26-24(29)21-14-16-22(17-15-21)25-19(3)28/h6-8,11-12,14-17,23H,4-5,9-10,13,18H2,1-3H3,(H,25,28)(H,26,29)/p+1/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.1535 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.555 g/mol | logS: -4.64159 | SlogP: 3.3066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0925639 | Sterimol/B1: 2.27011 | Sterimol/B2: 4.16332 | Sterimol/B3: 6.4977 | |||
| Sterimol/B4: 10.2491 | Sterimol/L: 19.546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.199 | Positive charged surface: 519.75 | Negative charged surface: 259.449 | Volume: 426.625 | |||
| Hydrophobic surface: 638.676 | Hydrophilic surface: 140.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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