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| SMILES: | O=C(NC1CC[NH+](CC1)CC(=O)NC1CCCCC1C)Cc1ccccc1 |
| InChI: | InChI=1/C22H33N3O2/c1-17-7-5-6-10-20(17)24-22(27)16-25-13-11-19(12-14-25)23-21(26)15-18-8-3-2-4-9-18/h2-4,8-9,17,19-20H,5-7,10-16H2,1H3,(H,23,26)(H,24,27)/p+1/t17-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.2891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.533 g/mol | logS: -3.86384 | SlogP: 1.08747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664546 | Sterimol/B1: 2.30908 | Sterimol/B2: 4.41149 | Sterimol/B3: 6.2974 | |||
| Sterimol/B4: 6.61353 | Sterimol/L: 18.7919 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.531 | Positive charged surface: 529.58 | Negative charged surface: 175.951 | Volume: 396.375 | |||
| Hydrophobic surface: 596.837 | Hydrophilic surface: 108.694 | |||||
| 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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