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| SMILES: | O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC2[NH+](CCC2)CC)ccc1 |
| InChI: | InChI=1/C23H26N4O3/c1-3-26-13-7-9-17(26)15-24-22(28)21-19-11-4-5-12-20(19)23(29)27(25-21)16-8-6-10-18(14-16)30-2/h4-6,8,10-12,14,17H,3,7,9,13,15H2,1-2H3,(H,24,28)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.494 g/mol | logS: -4.88536 | SlogP: 1.2431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070192 | Sterimol/B1: 2.29923 | Sterimol/B2: 6.15821 | Sterimol/B3: 7.15681 | |||
| Sterimol/B4: 8.3115 | Sterimol/L: 16.3231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.641 | Positive charged surface: 492.087 | Negative charged surface: 214.554 | Volume: 401.875 | |||
| Hydrophobic surface: 585.771 | Hydrophilic surface: 120.87 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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