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| SMILES: | O=C(NC1CCCCC1)C1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1 |
| InChI: | InChI=1/C22H29N3O/c1-25-13-15(22(26)24-16-6-3-2-4-7-16)10-18-17-8-5-9-19-21(17)14(12-23-19)11-20(18)25/h5,8-9,12,15-16,18,20,23H,2-4,6-7,10-11,13H2,1H3,(H,24,26)/p+1/t15-,18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.2649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.502 g/mol | logS: -3.39254 | SlogP: 2.15967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512741 | Sterimol/B1: 2.35864 | Sterimol/B2: 3.2717 | Sterimol/B3: 3.88536 | |||
| Sterimol/B4: 9.94503 | Sterimol/L: 17.4744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.894 | Positive charged surface: 475.763 | Negative charged surface: 146.82 | Volume: 365.875 | |||
| Hydrophobic surface: 508.615 | Hydrophilic surface: 118.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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