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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C1(O)CCC CC1 |
| InChI: | InChI=1/C25H33N5O4/c31-24(26-12-17-4-5-21-22(10-17)34-16-33-21)20-14-29-9-6-18(20)11-19(29)13-30-15-23(27-28-30)25(32)7-2-1-3-8-25/h4-5,10,15,18-20,32H,1-3,6-9,11-14,16H2,(H,26,31)/p+1/t18-,19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=55.3044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.578 g/mol | logS: -2.93337 | SlogP: 1.6125 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0470523 | Sterimol/B1: 2.76846 | Sterimol/B2: 5.07133 | Sterimol/B3: 5.89793 | |||
| Sterimol/B4: 6.44384 | Sterimol/L: 21.3805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.179 | Positive charged surface: 575.149 | Negative charged surface: 186.03 | Volume: 448 | |||
| Hydrophobic surface: 588.222 | Hydrophilic surface: 172.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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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