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| SMILES: | Fc1cc(ccc1)C(CC(=O)NCCN1CCCC1)c1n2c(nc1)C=C(C=C2)C |
| InChI: | InChI=1/C23H27FN4O/c1-17-7-11-28-21(16-26-22(28)13-17)20(18-5-4-6-19(24)14-18)15-23(29)25-8-12-27-9-2-3-10-27/h4-7,11,13-14,16,20H,2-3,8-10,12,15H2,1H3,(H,25,29)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.4791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.494 g/mol | logS: -3.57627 | SlogP: 3.6438 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614578 | Sterimol/B1: 2.69556 | Sterimol/B2: 3.15701 | Sterimol/B3: 5.11683 | |||
| Sterimol/B4: 8.30353 | Sterimol/L: 20.6331 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.468 | Positive charged surface: 481.236 | Negative charged surface: 223.232 | Volume: 389.5 | |||
| Hydrophobic surface: 644.841 | Hydrophilic surface: 59.627 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
