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| SMILES: | O=C([O-])C(NC(=O)NC1CCCCC1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C18H23N3O3/c22-17(23)16(21-18(24)20-13-6-2-1-3-7-13)10-12-11-19-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,19H,1-3,6-7,10H2,(H,22,23)(H2,20,21,24)/p-1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=12.7064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.392 g/mol | logS: -3.45103 | SlogP: 1.46077 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0836935 | Sterimol/B1: 2.17988 | Sterimol/B2: 4.23046 | Sterimol/B3: 5.16945 | |||
| Sterimol/B4: 7.60334 | Sterimol/L: 15.2773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.859 | Positive charged surface: 373.59 | Negative charged surface: 198.209 | Volume: 320.125 | |||
| Hydrophobic surface: 413.787 | Hydrophilic surface: 161.072 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| 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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