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| SMILES: | O=C(NCCCC)C1CC2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1 |
| InChI: | InChI=1/C20H27N3O/c1-3-4-8-21-20(24)14-9-16-15-6-5-7-17-19(15)13(11-22-17)10-18(16)23(2)12-14/h5-7,11,14,16,18,22H,3-4,8-10,12H2,1-2H3,(H,21,24)/p+1/t14-,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.6104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.464 g/mol | logS: -2.9656 | SlogP: 1.62707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0290776 | Sterimol/B1: 2.57459 | Sterimol/B2: 3.60049 | Sterimol/B3: 5.92574 | |||
| Sterimol/B4: 6.01289 | Sterimol/L: 18.6067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.203 | Positive charged surface: 463.003 | Negative charged surface: 144.707 | Volume: 341.25 | |||
| Hydrophobic surface: 469.395 | Hydrophilic surface: 142.808 | |||||
| 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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