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| SMILES: | O=C(NCCC=1CCCCC=1)C1CCN(CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1 |
| InChI: | InChI=1/C28H35N5O/c34-27(29-16-13-23-9-3-1-4-10-23)24-14-19-31(20-15-24)22-25-21-30-33(26-11-5-2-6-12-26)28(25)32-17-7-8-18-32/h2,5-9,11-12,17-18,21,24H,1,3-4,10,13-16,19-20,22H2,(H,29,34) |
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Potential Energy Epot(MMFF94)=88.9973 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.622 g/mol | logS: -4.33137 | SlogP: 5.1481 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075804 | Sterimol/B1: 2.53506 | Sterimol/B2: 5.05196 | Sterimol/B3: 5.33036 | |||
| Sterimol/B4: 9.21667 | Sterimol/L: 21.0002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.763 | Positive charged surface: 564.377 | Negative charged surface: 228.386 | Volume: 470 | |||
| Hydrophobic surface: 706.62 | Hydrophilic surface: 86.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
