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| SMILES: | O=C(NC1CCCCC1)Nc1cc2nc3n(CCN(C3)C(C)c3ccccc3)c2cc1 |
| InChI: | InChI=1/C25H31N5O/c1-18(19-8-4-2-5-9-19)29-14-15-30-23-13-12-21(16-22(23)28-24(30)17-29)27-25(31)26-20-10-6-3-7-11-20/h2,4-5,8-9,12-13,16,18,20H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27,31)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=71.5903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.557 g/mol | logS: -5.16026 | SlogP: 5.6956 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0330752 | Sterimol/B1: 2.93606 | Sterimol/B2: 4.30764 | Sterimol/B3: 4.71629 | |||
| Sterimol/B4: 7.43283 | Sterimol/L: 20.174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.53 | Positive charged surface: 523.533 | Negative charged surface: 211.997 | Volume: 422.5 | |||
| Hydrophobic surface: 629.307 | Hydrophilic surface: 106.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
