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| SMILES: | O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C1(O)CCCC1 |
| InChI: | InChI=1/C24H33N5O3/c1-32-21-7-3-2-6-18(21)13-25-23(30)20-15-28-11-8-17(20)12-19(28)14-29-16-22(26-27-29)24(31)9-4-5-10-24/h2-3,6-7,16-17,19-20,31H,4-5,8-15H2,1H3,(H,25,30)/p+1/t17-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.4205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.568 g/mol | logS: -2.51343 | SlogP: 1.5023 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104351 | Sterimol/B1: 2.7189 | Sterimol/B2: 5.10912 | Sterimol/B3: 5.39719 | |||
| Sterimol/B4: 8.42257 | Sterimol/L: 18.1988 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.6 | Positive charged surface: 574.152 | Negative charged surface: 165.448 | Volume: 432.5 | |||
| Hydrophobic surface: 623.418 | Hydrophilic surface: 116.182 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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