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| SMILES: | O1CC[NH+](CC1)C(C(NC(=O)NC1CCCCC1)C)c1ccccc1 |
| InChI: | InChI=1/C20H31N3O2/c1-16(21-20(24)22-18-10-6-3-7-11-18)19(17-8-4-2-5-9-17)23-12-14-25-15-13-23/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3,(H2,21,22,24)/p+1/t16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.1088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.495 g/mol | logS: -3.33556 | SlogP: 1.7587 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0864022 | Sterimol/B1: 2.26452 | Sterimol/B2: 3.56717 | Sterimol/B3: 4.50754 | |||
| Sterimol/B4: 9.03597 | Sterimol/L: 16.9671 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.46 | Positive charged surface: 494.602 | Negative charged surface: 123.858 | Volume: 365.75 | |||
| Hydrophobic surface: 529.953 | Hydrophilic surface: 88.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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