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| SMILES: | O=C(Nc1cc(C)c(cc1)C)CC([NH2+]CCC[NH2+]C)C(=O)[O-] |
| InChI: | InChI=1/C16H25N3O3/c1-11-5-6-13(9-12(11)2)19-15(20)10-14(16(21)22)18-8-4-7-17-3/h5-6,9,14,17-18H,4,7-8,10H2,1-3H3,(H,19,20)(H,21,22)/p+1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.3823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.402 g/mol | logS: -2.35989 | SlogP: -2.10276 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0199125 | Sterimol/B1: 2.51325 | Sterimol/B2: 2.8955 | Sterimol/B3: 2.89909 | |||
| Sterimol/B4: 8.78371 | Sterimol/L: 18.7652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.694 | Positive charged surface: 439.649 | Negative charged surface: 180.044 | Volume: 315.375 | |||
| Hydrophobic surface: 434.669 | Hydrophilic surface: 185.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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