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| SMILES: | O=C(Nc1ccc(cc1)/C(=N\C)/NC)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)/C(=N \C)/NC |
| InChI: | InChI=1/C28H32N6O2/c1-29-26(30-2)20-10-14-23(15-11-20)33-25(35)18-7-19-5-8-22(9-6-19)28(36)34-24-16-12-21(13-17-24)27(31-3)32-4/h5-6,8-17H,7,18H2,1-4H3,(H,29,30)(H,31,32)(H,33,35)(H,34,36) |
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Potential Energy Epot(MMFF94)=244.328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.604 g/mol | logS: -5.75005 | SlogP: 3.70177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0152143 | Sterimol/B1: 2.68239 | Sterimol/B2: 2.98753 | Sterimol/B3: 4.04167 | |||
| Sterimol/B4: 4.8975 | Sterimol/L: 29.0743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 867.172 | Positive charged surface: 615.56 | Negative charged surface: 251.612 | Volume: 478.5 | |||
| Hydrophobic surface: 720.953 | Hydrophilic surface: 146.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.