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| SMILES: | O=C(NCC(C(C)C)(CCCN1CCCCC1)c1c2c(ccc1)cccc2)CN(CC)CC |
| InChI: | InChI=1/C29H45N3O/c1-5-31(6-2)22-28(33)30-23-29(24(3)4,18-13-21-32-19-10-7-11-20-32)27-17-12-15-25-14-8-9-16-26(25)27/h8-9,12,14-17,24H,5-7,10-11,13,18-23H2,1-4H3,(H,30,33)/t29-/m1/s1 |
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Potential Energy Epot(MMFF94)=192.863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.699 g/mol | logS: -6.18502 | SlogP: 5.4577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105825 | Sterimol/B1: 2.81426 | Sterimol/B2: 4.58947 | Sterimol/B3: 5.41252 | |||
| Sterimol/B4: 9.71242 | Sterimol/L: 19.9009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.584 | Positive charged surface: 583.039 | Negative charged surface: 212.134 | Volume: 488 | |||
| Hydrophobic surface: 703.573 | Hydrophilic surface: 97.011 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
