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| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1N(CCC(NC(=O)c2ccncc2)C1)C(=O)C([NH2 +]C)C)C(=O)N |
| InChI: | InChI=1/C26H34N6O5/c1-16(28-2)26(36)32-13-10-19(30-24(34)18-8-11-29-12-9-18)15-22(32)25(35)31-21(23(27)33)14-17-4-6-20(37-3)7-5-17/h4-9,11-12,16,19,21-22,28H,10,13-15H2,1-3H3,(H2,27,33)(H,30,34)(H,31,35)/p+1/t16-,19-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.6014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.603 g/mol | logS: -3.29247 | SlogP: -1.02593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173572 | Sterimol/B1: 3.11186 | Sterimol/B2: 4.48442 | Sterimol/B3: 7.05316 | |||
| Sterimol/B4: 9.80739 | Sterimol/L: 18.5052 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.512 | Positive charged surface: 561.446 | Negative charged surface: 195.066 | Volume: 495 | |||
| Hydrophobic surface: 533.911 | Hydrophilic surface: 222.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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