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| SMILES: | O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1c2c([nH]c1)cccc2)C(CC)CC |
| InChI: | InChI=1/C23H30N6O/c1-5-17(6-2)21(30)28-22(29-23-26-15(3)13-16(4)27-23)24-12-11-18-14-25-20-10-8-7-9-19(18)20/h7-10,13-14,17,25H,5-6,11-12H2,1-4H3,(H2,24,26,27,28,29,30) |
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Potential Energy Epot(MMFF94)=34.4324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.534 g/mol | logS: -5.60226 | SlogP: 4.13771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923987 | Sterimol/B1: 3.65677 | Sterimol/B2: 4.19412 | Sterimol/B3: 5.74603 | |||
| Sterimol/B4: 10.3692 | Sterimol/L: 17.3738 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.161 | Positive charged surface: 502.963 | Negative charged surface: 235.092 | Volume: 412.375 | |||
| Hydrophobic surface: 582.48 | Hydrophilic surface: 159.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.