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| SMILES: | OC1C(NC(=O)C2CC[NH2+]CC2)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H32N4O5/c1-10(2)7-14(17(20)26)23-19(28)12-8-13(16(25)15(24)9-12)22-18(27)11-3-5-21-6-4-11/h8,10-11,13-16,21,24-25H,3-7,9H2,1-2H3,(H2,20,26)(H,22,27)(H,23,28)/p+1/t13-,14-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=30.4706 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.496 g/mol | logS: -1.96616 | SlogP: -2.4873 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129565 | Sterimol/B1: 2.23027 | Sterimol/B2: 3.71624 | Sterimol/B3: 6.71934 | |||
| Sterimol/B4: 8.03823 | Sterimol/L: 17.2037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.664 | Positive charged surface: 517.902 | Negative charged surface: 173.762 | Volume: 387.125 | |||
| Hydrophobic surface: 365.688 | Hydrophilic surface: 325.976 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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