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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N)C |
| InChI: | InChI=1/C21H26N4O4/c1-13(24-21(29)17(22)11-15-7-9-16(26)10-8-15)20(28)25-18(19(23)27)12-14-5-3-2-4-6-14/h2-10,13,17-18,26H,11-12,22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)/p+1/t13-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.2755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.471 g/mol | logS: -3.50521 | SlogP: -0.73736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0753685 | Sterimol/B1: 3.46608 | Sterimol/B2: 4.49884 | Sterimol/B3: 5.1611 | |||
| Sterimol/B4: 7.42381 | Sterimol/L: 18.5393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.722 | Positive charged surface: 444.685 | Negative charged surface: 250.037 | Volume: 389.125 | |||
| Hydrophobic surface: 425.755 | Hydrophilic surface: 268.967 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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