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| SMILES: | O1c2cccnc2N(CC(=O)NCCN(C)C2CCCCC2)C(=O)C1c1ccccc1 |
| InChI: | InChI=1/C24H30N4O3/c1-27(19-11-6-3-7-12-19)16-15-25-21(29)17-28-23-20(13-8-14-26-23)31-22(24(28)30)18-9-4-2-5-10-18/h2,4-5,8-10,13-14,19,22H,3,6-7,11-12,15-17H2,1H3,(H,25,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=128.522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -4.04282 | SlogP: 3.0245 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0742466 | Sterimol/B1: 2.69117 | Sterimol/B2: 5.45736 | Sterimol/B3: 5.99077 | |||
| Sterimol/B4: 6.29509 | Sterimol/L: 18.9423 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.556 | Positive charged surface: 522.98 | Negative charged surface: 191.576 | Volume: 414.125 | |||
| Hydrophobic surface: 622.37 | Hydrophilic surface: 92.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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
