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| SMILES: | O1C2C(OCC2NC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C25H24N6O4/c1-33-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-34-23-21(14-35-22(20)23)31-25(32)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t20-,21-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.505 g/mol | logS: -5.90304 | SlogP: 2.79228 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0181951 | Sterimol/B1: 3.02986 | Sterimol/B2: 3.73815 | Sterimol/B3: 4.13555 | |||
| Sterimol/B4: 7.17825 | Sterimol/L: 26.2351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.734 | Positive charged surface: 542.328 | Negative charged surface: 246.572 | Volume: 437.5 | |||
| Hydrophobic surface: 573.649 | Hydrophilic surface: 220.085 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.