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| SMILES: | n1c(NCCCNC(C)C)c2nc(c(nc2nc1NCCCNC(C)C)-c1ccccc1)-c1ccccc1 |
| InChI: | InChI=1/C30H40N8/c1-21(2)31-17-11-19-33-28-27-29(38-30(37-28)34-20-12-18-32-22(3)4)36-26(24-15-9-6-10-16-24)25(35-27)23-13-7-5-8-14-23/h5-10,13-16,21-22,31-32H,11-12,17-20H2,1-4H3,(H2,33,34,36,37,38) |
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Potential Energy Epot(MMFF94)=99.0519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.706 g/mol | logS: -7.36654 | SlogP: 5.3538 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0324196 | Sterimol/B1: 2.27913 | Sterimol/B2: 2.56231 | Sterimol/B3: 4.55465 | |||
| Sterimol/B4: 16.9811 | Sterimol/L: 21.3518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 949.563 | Positive charged surface: 694.744 | Negative charged surface: 250.014 | Volume: 533.125 | |||
| Hydrophobic surface: 726.121 | Hydrophilic surface: 223.442 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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