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| SMILES: | O=C(Nc1ccc(cc1)/C(=N\CC)/NCC)Nc1ccc(NC(=O)Nc2ccc(cc2)/C(=N\C C)/NCC)cc1 |
| InChI: | InChI=1/C30H38N8O2/c1-5-31-27(32-6-2)21-9-13-23(14-10-21)35-29(39)37-25-17-19-26(20-18-25)38-30(40)36-24-15-11-22(12-16-24)28(33-7-3)34-8-4/h9-20H,5-8H2,1-4H3,(H,31,32)(H,33,34)(H2,35,37,39)(H2,36,38,40) |
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Potential Energy Epot(MMFF94)=158.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.688 g/mol | logS: -6.90986 | SlogP: 5.7266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0327562 | Sterimol/B1: 3.26489 | Sterimol/B2: 3.53937 | Sterimol/B3: 5.56094 | |||
| Sterimol/B4: 7.46558 | Sterimol/L: 26.9576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 973.806 | Positive charged surface: 671.146 | Negative charged surface: 302.659 | Volume: 542.125 | |||
| Hydrophobic surface: 714.649 | Hydrophilic surface: 259.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.