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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])C)CC(C)C)CCCC[NH3+] )c2)C(=CC1=O)C |
| InChI: | InChI=1/C25H37N5O5/c1-14(2)11-20(30-23(32)16(4)27)25(34)29-19(7-5-6-10-26)24(33)28-17-8-9-18-15(3)12-22(31)35-21(18)13-17/h8-9,12-14,16,19-20H,5-7,10-11,26-27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)/p+2/t16-,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.0275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.617 g/mol | logS: -5.47451 | SlogP: 0.0057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490102 | Sterimol/B1: 3.27844 | Sterimol/B2: 5.36844 | Sterimol/B3: 6.72194 | |||
| Sterimol/B4: 8.88599 | Sterimol/L: 21.6958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.819 | Positive charged surface: 610.94 | Negative charged surface: 249.879 | Volume: 488.125 | |||
| Hydrophobic surface: 518.676 | Hydrophilic surface: 342.143 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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