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| SMILES: | O=C(NCc1ccccc1)C(NC(=O)CCCCC[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C22H29N3O2/c23-15-9-3-8-14-21(26)25-20(16-18-10-4-1-5-11-18)22(27)24-17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17,23H2,(H,24,27)(H,25,26)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.1392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.501 g/mol | logS: -3.68715 | SlogP: 2.09897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0592243 | Sterimol/B1: 2.18353 | Sterimol/B2: 3.31858 | Sterimol/B3: 4.70232 | |||
| Sterimol/B4: 8.84181 | Sterimol/L: 21.1847 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.64 | Positive charged surface: 510.752 | Negative charged surface: 210.888 | Volume: 391.875 | |||
| Hydrophobic surface: 564.855 | Hydrophilic surface: 156.785 | |||||
| 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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