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| SMILES: | OC(=O)C(NCCCN(CC)CC)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 |
| InChI: | InChI=1/C23H31N5O3/c1-3-28(4-2)16-8-15-24-21(23(30)31)17-22(29)25-18-11-13-20(14-12-18)27-26-19-9-6-5-7-10-19/h5-7,9-14,21,24H,3-4,8,15-17H2,1-2H3,(H,25,29)(H,30,31)/b27-26-/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=133.108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.533 g/mol | logS: -3.87855 | SlogP: 4.2053 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108725 | Sterimol/B1: 4.03052 | Sterimol/B2: 4.86434 | Sterimol/B3: 6.41628 | |||
| Sterimol/B4: 7.90548 | Sterimol/L: 18.5033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.401 | Positive charged surface: 510.585 | Negative charged surface: 257.817 | Volume: 422 | |||
| Hydrophobic surface: 592.321 | Hydrophilic surface: 176.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
