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| SMILES: | O1c2cc(ccc2OC1)C(CC(=O)NCC[NH+]1CCCC1)c1n2c(nc1)C=CC=C2 |
| InChI: | InChI=1/C23H26N4O3/c28-23(24-8-12-26-9-3-4-10-26)14-18(17-6-7-20-21(13-17)30-16-29-20)19-15-25-22-5-1-2-11-27(19)22/h1-2,5-7,11,13,15,18H,3-4,8-10,12,14,16H2,(H,24,28)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.494 g/mol | logS: -2.8816 | SlogP: 1.4262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0859697 | Sterimol/B1: 2.94639 | Sterimol/B2: 3.13714 | Sterimol/B3: 5.66476 | |||
| Sterimol/B4: 8.45506 | Sterimol/L: 18.8382 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.503 | Positive charged surface: 500.787 | Negative charged surface: 194.716 | Volume: 400.625 | |||
| Hydrophobic surface: 551.911 | Hydrophilic surface: 143.592 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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