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| SMILES: | O=C(N1CCC(CC1)Cc1ccccc1)C(NC(=O)CCCCC[NH3+])C(CC)C |
| InChI: | InChI=1/C24H39N3O2/c1-3-19(2)23(26-22(28)12-8-5-9-15-25)24(29)27-16-13-21(14-17-27)18-20-10-6-4-7-11-20/h4,6-7,10-11,19,21,23H,3,5,8-9,12-18,25H2,1-2H3,(H,26,28)/p+1/t19-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=44.4884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.603 g/mol | logS: -4.00139 | SlogP: 2.80087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557496 | Sterimol/B1: 2.52132 | Sterimol/B2: 4.68568 | Sterimol/B3: 4.95493 | |||
| Sterimol/B4: 7.94095 | Sterimol/L: 23.0803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.071 | Positive charged surface: 588.49 | Negative charged surface: 177.58 | Volume: 441 | |||
| Hydrophobic surface: 598.231 | Hydrophilic surface: 167.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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