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| SMILES: | O=C(NC(=O)NC1CCCCC1)C([NH+]1CCC(=CC1)c1ccccc1)C |
| InChI: | InChI=1/C21H29N3O2/c1-16(20(25)23-21(26)22-19-10-6-3-7-11-19)24-14-12-18(13-15-24)17-8-4-2-5-9-17/h2,4-5,8-9,12,16,19H,3,6-7,10-11,13-15H2,1H3,(H2,22,23,25,26)/p+1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=26.8325 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.49 g/mol | logS: -3.97756 | SlogP: 1.9056 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0418811 | Sterimol/B1: 2.18586 | Sterimol/B2: 3.73007 | Sterimol/B3: 3.92282 | |||
| Sterimol/B4: 6.71695 | Sterimol/L: 21.7056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.803 | Positive charged surface: 483.712 | Negative charged surface: 193.09 | Volume: 373 | |||
| Hydrophobic surface: 550.853 | Hydrophilic surface: 125.95 | |||||
| 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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