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| SMILES: | O=C(NC1CC2[NH+](C(C1)CCC2)C(C)C)NCc1ccccc1 |
| InChI: | InChI=1/C19H29N3O/c1-14(2)22-17-9-6-10-18(22)12-16(11-17)21-19(23)20-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H2,20,21,23)/p+1/t16-,17-,18+ |
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Potential Energy Epot(MMFF94)=10.6439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.469 g/mol | logS: -3.20668 | SlogP: 2.129 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.09242 | Sterimol/B1: 2.57276 | Sterimol/B2: 2.58213 | Sterimol/B3: 4.90634 | |||
| Sterimol/B4: 7.47285 | Sterimol/L: 16.4081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.868 | Positive charged surface: 435.856 | Negative charged surface: 170.013 | Volume: 338.875 | |||
| Hydrophobic surface: 498.384 | Hydrophilic surface: 107.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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