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| SMILES: | O=C(N(Cc1ccccc1)CCC(=O)NC(CCC[NH+](CC)CC)C)c1nccnc1 |
| InChI: | InChI=1/C24H35N5O2/c1-4-28(5-2)16-9-10-20(3)27-23(30)13-17-29(19-21-11-7-6-8-12-21)24(31)22-18-25-14-15-26-22/h6-8,11-12,14-15,18,20H,4-5,9-10,13,16-17,19H2,1-3H3,(H,27,30)/p+1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.9799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.585 g/mol | logS: -2.14272 | SlogP: 1.9851 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743644 | Sterimol/B1: 2.27495 | Sterimol/B2: 5.33852 | Sterimol/B3: 6.60855 | |||
| Sterimol/B4: 8.73845 | Sterimol/L: 17.6966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.935 | Positive charged surface: 574.734 | Negative charged surface: 211.2 | Volume: 451.875 | |||
| Hydrophobic surface: 618.387 | Hydrophilic surface: 167.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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