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| SMILES: | O1CCCC1Cn1c2c(nc1CCNC(=O)NCCC)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C19H26N4O4/c1-2-8-20-19(26)21-9-7-17-22-15-11-13(18(24)25)5-6-16(15)23(17)12-14-4-3-10-27-14/h5-6,11,14H,2-4,7-10,12H2,1H3,(H,24,25)(H2,20,21,26)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=4.49566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.433 g/mol | logS: -3.03308 | SlogP: 1.09687 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0420983 | Sterimol/B1: 3.50182 | Sterimol/B2: 3.53858 | Sterimol/B3: 4.76303 | |||
| Sterimol/B4: 6.12698 | Sterimol/L: 20.0434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.208 | Positive charged surface: 464.728 | Negative charged surface: 187.48 | Volume: 360 | |||
| Hydrophobic surface: 460.423 | Hydrophilic surface: 191.785 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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