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| SMILES: | O1C(C=CC1N1C=C(CC(=O)NCCCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C19H30N4O5/c20-9-5-3-1-2-4-6-10-21-16(25)11-14-12-23(19(27)22-18(14)26)17-8-7-15(13-24)28-17/h7-8,12,15,17,24H,1-6,9-11,13,20H2,(H,21,25)(H,22,26,27)/p+1/t15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=-18.3848 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.48 g/mol | logS: -2.35112 | SlogP: -0.2157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0228207 | Sterimol/B1: 3.46229 | Sterimol/B2: 3.48232 | Sterimol/B3: 4.91075 | |||
| Sterimol/B4: 5.97341 | Sterimol/L: 23.1276 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.899 | Positive charged surface: 565.65 | Negative charged surface: 170.25 | Volume: 383.375 | |||
| Hydrophobic surface: 428.603 | Hydrophilic surface: 307.296 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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