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| SMILES: | O(C)c1ccc(cc1)CNC(=O)C(NC(=O)C1CCN(CC1)C(=O)C([NH3+])CC(C)C) C |
| InChI: | InChI=1/C23H36N4O4/c1-15(2)13-20(24)23(30)27-11-9-18(10-12-27)22(29)26-16(3)21(28)25-14-17-5-7-19(31-4)8-6-17/h5-8,15-16,18,20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29)/p+1/t16-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0621 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.573 g/mol | logS: -3.683 | SlogP: 0.9777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0380705 | Sterimol/B1: 2.52294 | Sterimol/B2: 2.63035 | Sterimol/B3: 4.87228 | |||
| Sterimol/B4: 9.10846 | Sterimol/L: 22.4648 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.895 | Positive charged surface: 590.574 | Negative charged surface: 207.321 | Volume: 443 | |||
| Hydrophobic surface: 572.468 | Hydrophilic surface: 225.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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