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| SMILES: | O1CC[NH+](CC1)CCN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1[nH]c(cc1) -c1ccccc1 |
| InChI: | InChI=1/C29H35N5O3/c35-28(31-24-8-4-5-9-24)27(23-12-14-30-15-13-23)34(17-16-33-18-20-37-21-19-33)29(36)26-11-10-25(32-26)22-6-2-1-3-7-22/h1-3,6-7,10-15,24,27,32H,4-5,8-9,16-21H2,(H,31,35)/p+1/t27-/m1/s1 |
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Potential Energy Epot(MMFF94)=116.234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 502.639 g/mol | logS: -4.21957 | SlogP: 2.3296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164135 | Sterimol/B1: 4.62357 | Sterimol/B2: 4.98292 | Sterimol/B3: 6.53034 | |||
| Sterimol/B4: 8.72322 | Sterimol/L: 19.5893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.063 | Positive charged surface: 589.894 | Negative charged surface: 227.169 | Volume: 504.625 | |||
| Hydrophobic surface: 713.457 | Hydrophilic surface: 103.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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