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| SMILES: | ClCC(=O)C(NC(C(=O)NC(=O)C(N)Cc1ccccc1)C)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C19H29ClN6O3/c1-12(25-15(16(27)11-20)8-5-9-24-19(22)23)17(28)26-18(29)14(21)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,25H,5,8-11,21H2,1H3,(H4,22,23,24)(H,26,28,29)/p+1/t12-,14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=-16.2052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.941 g/mol | logS: -3.56162 | SlogP: -2.20263 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0938726 | Sterimol/B1: 2.01204 | Sterimol/B2: 4.9807 | Sterimol/B3: 6.87974 | |||
| Sterimol/B4: 8.13742 | Sterimol/L: 17.5366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.905 | Positive charged surface: 469.815 | Negative charged surface: 246.09 | Volume: 405.25 | |||
| Hydrophobic surface: 403.198 | Hydrophilic surface: 312.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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