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| SMILES: | O=C(Nc1ccc(cc1)C(NCCCC)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NCCCC) =N |
| InChI: | InChI=1/C30H36N6O2/c1-3-5-19-33-27(31)21-11-15-25(16-12-21)35-29(37)23-7-9-24(10-8-23)30(38)36-26-17-13-22(14-18-26)28(32)34-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3,(H2,31,33)(H2,32,34)(H,35,37)(H,36,38) |
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Potential Energy Epot(MMFF94)=120.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.658 g/mol | logS: -8.10704 | SlogP: 5.62134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00392655 | Sterimol/B1: 2.40597 | Sterimol/B2: 3.29218 | Sterimol/B3: 3.36327 | |||
| Sterimol/B4: 6.12315 | Sterimol/L: 33.9154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 944.047 | Positive charged surface: 607.993 | Negative charged surface: 336.054 | Volume: 519.625 | |||
| Hydrophobic surface: 703.029 | Hydrophilic surface: 241.018 | |||||
| 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.