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| SMILES: | Oc1ccc(cc1)CC(NC(=O)CNC(=O)C[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C (=O)[O-] |
| InChI: | InChI=1/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/p+1/t13-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=-0.585513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.492 g/mol | logS: -2.19862 | SlogP: -6.54413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0976591 | Sterimol/B1: 2.82265 | Sterimol/B2: 4.022 | Sterimol/B3: 6.37208 | |||
| Sterimol/B4: 8.83276 | Sterimol/L: 21.0515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.485 | Positive charged surface: 560.508 | Negative charged surface: 226.977 | Volume: 416.875 | |||
| Hydrophobic surface: 314.624 | Hydrophilic surface: 472.861 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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