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| SMILES: | O1CC[NH+](CC1)CCC[NH2+]C(CC(=O)Nc1ccc(NC(=O)C)cc1)C(=O)[O-] |
| InChI: | InChI=1/C19H28N4O5/c1-14(24)21-15-3-5-16(6-4-15)22-18(25)13-17(19(26)27)20-7-2-8-23-9-11-28-12-10-23/h3-6,17,20H,2,7-13H2,1H3,(H,21,24)(H,22,25)(H,26,27)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.2605 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.464 g/mol | logS: -2.04393 | SlogP: -3.0393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.018461 | Sterimol/B1: 2.73934 | Sterimol/B2: 2.97803 | Sterimol/B3: 3.55738 | |||
| Sterimol/B4: 10.0187 | Sterimol/L: 22.2108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.225 | Positive charged surface: 500.168 | Negative charged surface: 209.057 | Volume: 380 | |||
| Hydrophobic surface: 491.038 | Hydrophilic surface: 218.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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