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| SMILES: | O=C(NC1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1 |
| InChI: | InChI=1/C21H30N4O4/c1-15-4-2-3-5-19(15)23-20(26)14-24-12-10-17(11-13-24)22-21(27)16-6-8-18(9-7-16)25(28)29/h6-9,15,17,19H,2-5,10-14H2,1H3,(H,22,27)(H,23,26)/p+1/t15-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.8665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.503 g/mol | logS: -4.5926 | SlogP: 1.0668 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315534 | Sterimol/B1: 3.08146 | Sterimol/B2: 3.12112 | Sterimol/B3: 4.5654 | |||
| Sterimol/B4: 6.78632 | Sterimol/L: 22.3061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.41 | Positive charged surface: 479.731 | Negative charged surface: 232.678 | Volume: 395.625 | |||
| Hydrophobic surface: 519.815 | Hydrophilic surface: 192.595 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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