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| SMILES: | Oc1ccc(cc1)C(NC(=O)C([NH3+])CC(C)C)C(=O)N |
| InChI: | InChI=1/C14H21N3O3/c1-8(2)7-11(15)14(20)17-12(13(16)19)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/p+1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.4324 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.348 g/mol | logS: -2.67401 | SlogP: -0.2131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119684 | Sterimol/B1: 2.33984 | Sterimol/B2: 4.06723 | Sterimol/B3: 5.16311 | |||
| Sterimol/B4: 6.27004 | Sterimol/L: 13.4006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.284 | Positive charged surface: 367.459 | Negative charged surface: 176.825 | Volume: 279.375 | |||
| Hydrophobic surface: 282.184 | Hydrophilic surface: 262.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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