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| SMILES: | O=C(N1CCCC1C(=O)NC(CCCNC(=[NH2+])N)C(=O)[O-])C1N(CCC1)C(=O)C ([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C22H40N10O5/c23-13(5-1-9-28-21(24)25)18(34)32-12-4-8-16(32)19(35)31-11-3-7-15(31)17(33)30-14(20(36)37)6-2-10-29-22(26)27/h13-16H,1-12,23H2,(H,30,33)(H,36,37)(H4,24,25,28)(H4,26,27,29)/p+2/t13-,14+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=-106.977 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.643 g/mol | logS: -2.32367 | SlogP: -8.2992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.069845 | Sterimol/B1: 3.21065 | Sterimol/B2: 3.74901 | Sterimol/B3: 5.80105 | |||
| Sterimol/B4: 8.94264 | Sterimol/L: 23.4647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.55 | Positive charged surface: 688.027 | Negative charged surface: 159.523 | Volume: 500.25 | |||
| Hydrophobic surface: 424.386 | Hydrophilic surface: 423.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 7 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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