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| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CC(C)C)C(OC)=O |
| InChI: | InChI=1/C21H33N5O5/c1-14(2)12-17(19(28)30-3)25-18(27)16(10-7-11-24-20(22)23)26-21(29)31-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3,(H,25,27)(H,26,29)(H4,22,23,24)/p+1/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=-35.7098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.533 g/mol | logS: -4.44768 | SlogP: -0.3047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762156 | Sterimol/B1: 2.96478 | Sterimol/B2: 3.46965 | Sterimol/B3: 4.4371 | |||
| Sterimol/B4: 13.5337 | Sterimol/L: 18.2202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.501 | Positive charged surface: 597.171 | Negative charged surface: 228.331 | Volume: 435.875 | |||
| Hydrophobic surface: 524.064 | Hydrophilic surface: 301.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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