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| SMILES: | O=C(NCCCN1CCCCC1C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C |
| InChI: | InChI=1/C26H32N4O/c1-20-10-8-14-23(18-20)30-25(19-24(28-30)22-12-4-3-5-13-22)26(31)27-15-9-17-29-16-7-6-11-21(29)2/h3-5,8,10,12-14,18-19,21H,6-7,9,11,15-17H2,1-2H3,(H,27,31)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.8224 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.569 g/mol | logS: -5.88796 | SlogP: 4.84202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364698 | Sterimol/B1: 2.38929 | Sterimol/B2: 2.91168 | Sterimol/B3: 5.17819 | |||
| Sterimol/B4: 12.1119 | Sterimol/L: 18.7924 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.644 | Positive charged surface: 513.96 | Negative charged surface: 262.684 | Volume: 433.375 | |||
| Hydrophobic surface: 707.825 | Hydrophilic surface: 68.819 | |||||
| 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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