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| SMILES: | O=C(NCC(=O)Nc1ccccc1Cc1ccccc1)CCCCC[NH3+] |
| InChI: | InChI=1/C21H27N3O2/c22-14-8-2-5-13-20(25)23-16-21(26)24-19-12-7-6-11-18(19)15-17-9-3-1-4-10-17/h1,3-4,6-7,9-12H,2,5,8,13-16,22H2,(H,23,25)(H,24,26)/p+1 |
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Potential Energy Epot(MMFF94)=52.6371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.474 g/mol | logS: -3.71667 | SlogP: 2.13437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0307793 | Sterimol/B1: 2.33993 | Sterimol/B2: 3.07278 | Sterimol/B3: 4.77486 | |||
| Sterimol/B4: 9.76258 | Sterimol/L: 20.5389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.525 | Positive charged surface: 500.609 | Negative charged surface: 198.916 | Volume: 372.375 | |||
| Hydrophobic surface: 532.634 | Hydrophilic surface: 166.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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