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| SMILES: | O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1 C(=O)NC1CC1 |
| InChI: | InChI=1/C28H29N5O5/c1-38-26-8-3-2-7-25(26)32-15-13-31(14-16-32)24-12-11-21(18-23(24)28(35)29-20-9-10-20)30-27(34)19-5-4-6-22(17-19)33(36)37/h2-8,11-12,17-18,20H,9-10,13-16H2,1H3,(H,29,35)(H,30,34) |
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Potential Energy Epot(MMFF94)=286.564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.57 g/mol | logS: -6.69199 | SlogP: 4.0745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0277948 | Sterimol/B1: 2.38595 | Sterimol/B2: 3.57887 | Sterimol/B3: 3.60468 | |||
| Sterimol/B4: 12.7162 | Sterimol/L: 22.7467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.412 | Positive charged surface: 530.229 | Negative charged surface: 319.182 | Volume: 484.25 | |||
| Hydrophobic surface: 633.66 | Hydrophilic surface: 215.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.