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| SMILES: | O1C2C(OCC2n2nnc(c2)C[NH+](Cc2ccccc2)C)C(NC(=O)Nc2ccc(OC)cc2) C1 |
| InChI: | InChI=1/C25H30N6O4/c1-30(12-17-6-4-3-5-7-17)13-19-14-31(29-28-19)22-16-35-23-21(15-34-24(22)23)27-25(32)26-18-8-10-20(33-2)11-9-18/h3-11,14,21-24H,12-13,15-16H2,1-2H3,(H2,26,27,32)/p+1/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.7252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.561 g/mol | logS: -3.47406 | SlogP: 1.6589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0305864 | Sterimol/B1: 3.83363 | Sterimol/B2: 4.16604 | Sterimol/B3: 4.34736 | |||
| Sterimol/B4: 6.96159 | Sterimol/L: 25.6037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.392 | Positive charged surface: 581.342 | Negative charged surface: 245.05 | Volume: 462.875 | |||
| Hydrophobic surface: 653.234 | Hydrophilic surface: 173.158 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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