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| SMILES: | o1nc(NC(=O)CN(C(CCC[NH+](CC)CC)C)C(=O)Cc2ccccc2)cc1C |
| InChI: | InChI=1/C23H34N4O3/c1-5-26(6-2)14-10-11-18(3)27(23(29)16-20-12-8-7-9-13-20)17-22(28)24-21-15-19(4)30-25-21/h7-9,12-13,15,18H,5-6,10-11,14,16-17H2,1-4H3,(H,24,25,28)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.4682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.558 g/mol | logS: -4.01259 | SlogP: 2.08619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.091141 | Sterimol/B1: 2.78598 | Sterimol/B2: 5.76077 | Sterimol/B3: 5.83963 | |||
| Sterimol/B4: 7.82382 | Sterimol/L: 20.213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.199 | Positive charged surface: 504.766 | Negative charged surface: 251.433 | Volume: 438.125 | |||
| Hydrophobic surface: 595.357 | Hydrophilic surface: 160.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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