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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C1[NH2+]CCC1)Cc1[nH+]c[nH]c1)C(= O)[O-] |
| InChI: | InChI=1/C20H25N5O5/c26-14-5-3-12(4-6-14)8-17(20(29)30)25-19(28)16(9-13-10-21-11-23-13)24-18(27)15-2-1-7-22-15/h3-6,10-11,15-17,22,26H,1-2,7-9H2,(H,21,23)(H,24,27)(H,25,28)(H,29,30)/p+1/t15-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.3719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.458 g/mol | logS: -2.51644 | SlogP: -3.23516 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13623 | Sterimol/B1: 2.74607 | Sterimol/B2: 5.16785 | Sterimol/B3: 5.20281 | |||
| Sterimol/B4: 9.04374 | Sterimol/L: 14.7149 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.324 | Positive charged surface: 497.357 | Negative charged surface: 176.967 | Volume: 386.5 | |||
| Hydrophobic surface: 393.931 | Hydrophilic surface: 280.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| 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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