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| SMILES: | Oc1ccc(cc1)CC(NC)C(=O)NC(=O)CNC(=O)C[NH3+] |
| InChI: | InChI=1/C14H20N4O4/c1-16-11(6-9-2-4-10(19)5-3-9)14(22)18-13(21)8-17-12(20)7-15/h2-5,11,16,19H,6-8,15H2,1H3,(H,17,20)(H,18,21,22)/p+1/t11-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.1445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.346 g/mol | logS: -1.22432 | SlogP: -2.47643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0493417 | Sterimol/B1: 2.33608 | Sterimol/B2: 2.35722 | Sterimol/B3: 4.76519 | |||
| Sterimol/B4: 9.3383 | Sterimol/L: 17.0628 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.826 | Positive charged surface: 421.646 | Negative charged surface: 166.179 | Volume: 295.5 | |||
| Hydrophobic surface: 318.231 | Hydrophilic surface: 269.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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