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| SMILES: | O1C2C(OCC2[NH2+]Cc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C25H25N5O3/c1-31-19-7-5-18(6-8-19)20-9-10-27-25(29-20)30-22-15-33-23-21(14-32-24(22)23)28-13-17-4-2-3-16(11-17)12-26/h2-11,21-24,28H,13-15H2,1H3,(H,27,29,30)/p+1/t21-,22-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.8423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.515 g/mol | logS: -5.57584 | SlogP: 2.00058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0208182 | Sterimol/B1: 3.00719 | Sterimol/B2: 3.36998 | Sterimol/B3: 4.22555 | |||
| Sterimol/B4: 6.18917 | Sterimol/L: 25.4608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.326 | Positive charged surface: 541.738 | Negative charged surface: 228.185 | Volume: 431.75 | |||
| Hydrophobic surface: 592.018 | Hydrophilic surface: 182.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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