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| SMILES: | O1CCN(CC1)CCNC(=O)C(NC(=O)c1[nH]cnc1)CO |
| InChI: | InChI=1/C13H21N5O4/c19-8-11(17-13(21)10-7-14-9-16-10)12(20)15-1-2-18-3-5-22-6-4-18/h7,9,11,19H,1-6,8H2,(H,14,16)(H,15,20)(H,17,21)/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.5505 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.342 g/mol | logS: -0.44755 | SlogP: -2.0512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0403564 | Sterimol/B1: 2.45904 | Sterimol/B2: 3.92319 | Sterimol/B3: 4.42828 | |||
| Sterimol/B4: 4.77603 | Sterimol/L: 18.2815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.856 | Positive charged surface: 470.856 | Negative charged surface: 106 | Volume: 286.375 | |||
| Hydrophobic surface: 389.958 | Hydrophilic surface: 186.898 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
