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| SMILES: | O1C=2C(=Nc3c1c(ccc3C(=O)NCC(O)C[NH+](CC)CC)C)C(C(=O)NCC(O)C[ NH+](CC)CC)=C(N)C(=O)C=2C |
| InChI: | InChI=1/C30H44N6O6/c1-7-35(8-2)15-19(37)13-32-29(40)21-12-11-17(5)27-24(21)34-25-22(23(31)26(39)18(6)28(25)42-27)30(41)33-14-20(38)16-36(9-3)10-4/h11-12,19-20,37-38H,7-10,13-16,31H2,1-6H3,(H,32,40)(H,33,41)/p+2/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.734 g/mol | logS: -4.83071 | SlogP: -2.05338 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0698456 | Sterimol/B1: 3.87083 | Sterimol/B2: 4.61743 | Sterimol/B3: 7.62414 | |||
| Sterimol/B4: 10.3265 | Sterimol/L: 19.3974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 950.753 | Positive charged surface: 711.923 | Negative charged surface: 238.83 | Volume: 581.625 | |||
| Hydrophobic surface: 658.334 | Hydrophilic surface: 292.419 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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