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| SMILES: | O=C(NCCN1CCCCC1C)c1cnn(c1-n1cccc1)-c1ccccc1 |
| InChI: | InChI=1/C22H27N5O/c1-18-9-5-6-13-25(18)16-12-23-21(28)20-17-24-27(19-10-3-2-4-11-19)22(20)26-14-7-8-15-26/h2-4,7-8,10-11,14-15,17-18H,5-6,9,12-13,16H2,1H3,(H,23,28)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=93.2108 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.492 g/mol | logS: -3.13652 | SlogP: 3.2672 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0306594 | Sterimol/B1: 2.42427 | Sterimol/B2: 2.43746 | Sterimol/B3: 4.60806 | |||
| Sterimol/B4: 7.97024 | Sterimol/L: 20.0479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.96 | Positive charged surface: 456.646 | Negative charged surface: 210.314 | Volume: 379.75 | |||
| Hydrophobic surface: 580.226 | Hydrophilic surface: 86.734 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
