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| SMILES: | O=C1Nc2cc(ccc2NC1)C(=O)NCCCN(CC)c1cc(ccc1)C |
| InChI: | InChI=1/C21H26N4O2/c1-3-25(17-7-4-6-15(2)12-17)11-5-10-22-21(27)16-8-9-18-19(13-16)24-20(26)14-23-18/h4,6-9,12-13,23H,3,5,10-11,14H2,1-2H3,(H,22,27)(H,24,26) |
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Potential Energy Epot(MMFF94)=105.089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.465 g/mol | logS: -4.40305 | SlogP: 3.00542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521404 | Sterimol/B1: 2.1955 | Sterimol/B2: 2.78044 | Sterimol/B3: 5.12665 | |||
| Sterimol/B4: 7.57839 | Sterimol/L: 20.6228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.162 | Positive charged surface: 452.324 | Negative charged surface: 220.838 | Volume: 367.625 | |||
| Hydrophobic surface: 484.653 | Hydrophilic surface: 188.509 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.