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| SMILES: | Oc1ccc(cc1)CC1NC(=O)C(NC1=O)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/p+1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=-1.87685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.373 g/mol | logS: -2.25163 | SlogP: -2.63853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602395 | Sterimol/B1: 3.71942 | Sterimol/B2: 3.75727 | Sterimol/B3: 4.88409 | |||
| Sterimol/B4: 5.40162 | Sterimol/L: 18.2757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.22 | Positive charged surface: 409.497 | Negative charged surface: 184.723 | Volume: 304.625 | |||
| Hydrophobic surface: 275.141 | Hydrophilic surface: 319.079 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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