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| SMILES: | OC(=O)C(NCCCN)CC(=O)Nc1ccccc1C |
| InChI: | InChI=1/C14H21N3O3/c1-10-5-2-3-6-11(10)17-13(18)9-12(14(19)20)16-8-4-7-15/h2-3,5-6,12,16H,4,7-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.34 g/mol | logS: -1.28527 | SlogP: 0.71522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.033262 | Sterimol/B1: 2.73261 | Sterimol/B2: 2.94312 | Sterimol/B3: 5.26338 | |||
| Sterimol/B4: 6.23955 | Sterimol/L: 15.0462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.357 | Positive charged surface: 382.187 | Negative charged surface: 165.17 | Volume: 275.125 | |||
| Hydrophobic surface: 358.558 | Hydrophilic surface: 188.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
