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| SMILES: | OC(=O)C(NCCCN)CC(=O)Nc1ccccc1CC |
| InChI: | InChI=1/C15H23N3O3/c1-2-11-6-3-4-7-12(11)18-14(19)10-13(15(20)21)17-9-5-8-16/h3-4,6-7,13,17H,2,5,8-10,16H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.2117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.367 g/mol | logS: -1.80049 | SlogP: 0.96917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0866362 | Sterimol/B1: 2.89277 | Sterimol/B2: 4.66689 | Sterimol/B3: 4.85634 | |||
| Sterimol/B4: 6.53977 | Sterimol/L: 15.1123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.308 | Positive charged surface: 409.045 | Negative charged surface: 165.262 | Volume: 293.625 | |||
| Hydrophobic surface: 371.689 | Hydrophilic surface: 202.619 | |||||
| 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
