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| SMILES: | O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCCc1ccccc1)c1cccnc1 |
| InChI: | InChI=1/C22H28N4O3/c27-21(24-11-4-8-18-6-2-1-3-7-18)22(28)25-17-20(19-9-5-10-23-16-19)26-12-14-29-15-13-26/h1-3,5-7,9-10,16,20H,4,8,11-15,17H2,(H,24,27)(H,25,28)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.5794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.499 g/mol | logS: -2.64156 | SlogP: -0.00153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680311 | Sterimol/B1: 2.89516 | Sterimol/B2: 3.32091 | Sterimol/B3: 5.57312 | |||
| Sterimol/B4: 6.61227 | Sterimol/L: 20.7398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.81 | Positive charged surface: 531.722 | Negative charged surface: 178.088 | Volume: 400.875 | |||
| Hydrophobic surface: 587.739 | Hydrophilic surface: 122.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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