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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.492 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: 0.0372684 | Sterimol/B1: 2.62986 | Sterimol/B2: 4.32594 | Sterimol/B3: 7.13007 | |||
| Sterimol/B4: 8.30936 | Sterimol/L: 16.326 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.463 | Positive charged surface: 487.295 | Negative charged surface: 205.168 | Volume: 403.875 | |||
| Hydrophobic surface: 569.465 | Hydrophilic surface: 122.998 | |||||
| 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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