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| SMILES: | O=C(NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)CC)CC(C)C |
| InChI: | InChI=1/C21H40N6O4/c1-6-18(29)26-16(10-13(2)3)20(31)27-17(11-14(4)5)19(30)25-15(12-28)8-7-9-24-21(22)23/h12-17H,6-11H2,1-5H3,(H,25,30)(H,26,29)(H,27,31)(H4,22,23,24)/p+1/t15-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=-25.8716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.597 g/mol | logS: -4.16846 | SlogP: -1.4145 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.118131 | Sterimol/B1: 2.3701 | Sterimol/B2: 4.79271 | Sterimol/B3: 4.92693 | |||
| Sterimol/B4: 12.052 | Sterimol/L: 18.0504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.032 | Positive charged surface: 616.591 | Negative charged surface: 211.441 | Volume: 458.375 | |||
| Hydrophobic surface: 454.044 | Hydrophilic surface: 373.988 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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