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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1cc(O) ccc1 |
| InChI: | InChI=1/C25H27N5O4/c31-20-3-1-2-18(10-20)22-14-30(28-27-22)12-19-9-17-6-7-29(19)13-21(17)25(32)26-11-16-4-5-23-24(8-16)34-15-33-23/h1-5,8,10,14,17,19,21,31H,6-7,9,11-13,15H2,(H,26,32)/p+1/t17-,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=65.0786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.53 g/mol | logS: -3.57152 | SlogP: 1.5219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0602608 | Sterimol/B1: 2.70172 | Sterimol/B2: 5.4438 | Sterimol/B3: 5.45153 | |||
| Sterimol/B4: 7.81307 | Sterimol/L: 19.1835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.878 | Positive charged surface: 511.485 | Negative charged surface: 245.394 | Volume: 435.25 | |||
| Hydrophobic surface: 554.015 | Hydrophilic surface: 202.863 | |||||
| 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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