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| SMILES: | n1c2c(CCCC2)c(NCCNc2c3CCCCc3nc3c2cccc3)c2c1cccc2 |
| InChI: | InChI=1/C28H30N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-18H2,(H,29,31)(H,30,32) |
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Potential Energy Epot(MMFF94)=200.019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.576 g/mol | logS: -6.12684 | SlogP: 6.06448 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304526 | Sterimol/B1: 2.60077 | Sterimol/B2: 3.06346 | Sterimol/B3: 3.13778 | |||
| Sterimol/B4: 11.1019 | Sterimol/L: 16.8637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.613 | Positive charged surface: 493.87 | Negative charged surface: 217.513 | Volume: 430.625 | |||
| Hydrophobic surface: 652.194 | Hydrophilic surface: 68.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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