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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C19H26N4O4/c1-11(2)20-19(26)21-12(3)17-22-15-9-13(18(24)25)6-7-16(15)23(17)10-14-5-4-8-27-14/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3,(H,24,25)(H2,20,21,26)/p-1/t12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=6.58829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.433 g/mol | logS: -3.42426 | SlogP: 1.7093 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.138072 | Sterimol/B1: 4.53194 | Sterimol/B2: 4.71603 | Sterimol/B3: 7.03912 | |||
| Sterimol/B4: 7.17537 | Sterimol/L: 16.4121 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.711 | Positive charged surface: 433.265 | Negative charged surface: 228.446 | Volume: 360.375 | |||
| Hydrophobic surface: 441.078 | Hydrophilic surface: 220.633 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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