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| SMILES: | O(C(=O)C(NC(=O)C1NCCN(C1)C(=O)C([NH3+])C)Cc1c2c([nH]c1)cccc2 )C |
| InChI: | InChI=1/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/p+1/t12-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.6012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.475 g/mol | logS: -2.26709 | SlogP: -1.20103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218047 | Sterimol/B1: 4.03571 | Sterimol/B2: 5.37672 | Sterimol/B3: 5.88207 | |||
| Sterimol/B4: 7.83068 | Sterimol/L: 14.036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.554 | Positive charged surface: 500.476 | Negative charged surface: 177.479 | Volume: 389 | |||
| Hydrophobic surface: 451.422 | Hydrophilic surface: 229.132 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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