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| SMILES: | O=C(NCCC=1CCCCC=1)C1CC[NH+](CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1 |
| InChI: | InChI=1/C28H35N5O/c34-27(29-16-13-23-9-3-1-4-10-23)24-14-19-31(20-15-24)22-25-21-30-33(26-11-5-2-6-12-26)28(25)32-17-7-8-18-32/h2,5-9,11-12,17-18,21,24H,1,3-4,10,13-16,19-20,22H2,(H,29,34)/p+1 |
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Potential Energy Epot(MMFF94)=55.7824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.63 g/mol | logS: -4.30698 | SlogP: 3.731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0702073 | Sterimol/B1: 2.24064 | Sterimol/B2: 4.4243 | Sterimol/B3: 5.92127 | |||
| Sterimol/B4: 8.71674 | Sterimol/L: 22.3074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.288 | Positive charged surface: 574.753 | Negative charged surface: 230.534 | Volume: 479.75 | |||
| Hydrophobic surface: 704.588 | Hydrophilic surface: 100.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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