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| SMILES: | O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCC[NH+]2CCCCC2)ccc1)C C |
| InChI: | InChI=1/C26H40N4O4/c1-3-20-19-30(26(33)28-23-10-8-9-22(17-23)25(32)34-4-2)15-11-21(20)18-24(31)27-12-16-29-13-6-5-7-14-29/h8-10,17,20-21H,3-7,11-16,18-19H2,1-2H3,(H,27,31)(H,28,33)/p+1/t20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.2098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 473.638 g/mol | logS: -4.05898 | SlogP: 2.3184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0276683 | Sterimol/B1: 2.28316 | Sterimol/B2: 2.70346 | Sterimol/B3: 4.95463 | |||
| Sterimol/B4: 11.425 | Sterimol/L: 24.6657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.201 | Positive charged surface: 663.032 | Negative charged surface: 197.169 | Volume: 490.25 | |||
| Hydrophobic surface: 684.842 | Hydrophilic surface: 175.359 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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