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| SMILES: | o1cccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)C1(O)CCCCC1 |
| InChI: | InChI=1/C22H31N5O3/c28-21(23-12-18-5-4-10-30-18)19-14-26-9-6-16(19)11-17(26)13-27-15-20(24-25-27)22(29)7-2-1-3-8-22/h4-5,10,15-17,19,29H,1-3,6-9,11-14H2,(H,23,28)/p+1/t16-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.5644 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.53 g/mol | logS: -2.72984 | SlogP: 1.4768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0750292 | Sterimol/B1: 2.20642 | Sterimol/B2: 3.22668 | Sterimol/B3: 4.72394 | |||
| Sterimol/B4: 10.8179 | Sterimol/L: 18.6659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.275 | Positive charged surface: 508.704 | Negative charged surface: 200.571 | Volume: 401.875 | |||
| Hydrophobic surface: 579.894 | Hydrophilic surface: 129.381 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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