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| SMILES: | O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2)c1cccnc1 |
| InChI: | InChI=1/C23H27N5O3/c29-22(25-9-7-17-15-26-20-6-2-1-5-19(17)20)23(30)27-16-21(18-4-3-8-24-14-18)28-10-12-31-13-11-28/h1-6,8,14-15,21,26H,7,9-13,16H2,(H,25,29)(H,27,30)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.4713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.509 g/mol | logS: -2.72969 | SlogP: 0.08967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0379418 | Sterimol/B1: 3.22369 | Sterimol/B2: 3.50323 | Sterimol/B3: 4.14653 | |||
| Sterimol/B4: 6.89267 | Sterimol/L: 21.7753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.337 | Positive charged surface: 525.57 | Negative charged surface: 187.239 | Volume: 415.625 | |||
| Hydrophobic surface: 551.426 | Hydrophilic surface: 164.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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