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| SMILES: | OCC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C1[NH2+]CCC1)C)Cc1ccccc1 |
| InChI: | InChI=1/C22H32N4O4/c1-15(24-20(28)18-9-5-11-23-18)22(30)26-12-6-10-19(26)21(29)25-17(14-27)13-16-7-3-2-4-8-16/h2-4,7-8,15,17-19,23,27H,5-6,9-14H2,1H3,(H,24,28)(H,25,29)/p+1/t15-,17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.9513 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.53 g/mol | logS: -2.80361 | SlogP: -1.07233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.096336 | Sterimol/B1: 2.61771 | Sterimol/B2: 3.55284 | Sterimol/B3: 6.1256 | |||
| Sterimol/B4: 9.20725 | Sterimol/L: 17.5375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.151 | Positive charged surface: 526.069 | Negative charged surface: 204.081 | Volume: 417.375 | |||
| Hydrophobic surface: 563.195 | Hydrophilic surface: 166.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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