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| SMILES: | O=C(NCC(=O)NCC(=O)N)C([NH3+])C(CC)C |
| InChI: | InChI=1/C10H20N4O3/c1-3-6(2)9(12)10(17)14-5-8(16)13-4-7(11)15/h6,9H,3-5,12H2,1-2H3,(H2,11,15)(H,13,16)(H,14,17)/p+1/t6-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=32.0012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 245.303 g/mol | logS: -1.12718 | SlogP: -2.6393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526565 | Sterimol/B1: 2.12371 | Sterimol/B2: 3.21554 | Sterimol/B3: 3.65657 | |||
| Sterimol/B4: 6.74709 | Sterimol/L: 15.9456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.934 | Positive charged surface: 375.758 | Negative charged surface: 135.176 | Volume: 244.5 | |||
| Hydrophobic surface: 210.675 | Hydrophilic surface: 300.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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