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| SMILES: | O=C(NCCCN(CC(C)C)CC(C)C)c1cc(nc2c1cccc2)Nc1ccccc1 |
| InChI: | InChI=1/C27H36N4O/c1-20(2)18-31(19-21(3)4)16-10-15-28-27(32)24-17-26(29-22-11-6-5-7-12-22)30-25-14-9-8-13-23(24)25/h5-9,11-14,17,20-21H,10,15-16,18-19H2,1-4H3,(H,28,32)(H,29,30) |
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Potential Energy Epot(MMFF94)=96.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.612 g/mol | logS: -5.61229 | SlogP: 5.7123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481996 | Sterimol/B1: 2.37137 | Sterimol/B2: 2.6796 | Sterimol/B3: 6.77549 | |||
| Sterimol/B4: 10.4029 | Sterimol/L: 20.5729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.154 | Positive charged surface: 528.25 | Negative charged surface: 260.097 | Volume: 459.75 | |||
| Hydrophobic surface: 648.775 | Hydrophilic surface: 144.379 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
