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| SMILES: | O1CCCC1CN(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)Nc1cccc(C)c1C |
| InChI: | InChI=1/C23H26N4O3/c1-16-7-5-9-19(17(16)2)25-22(28)15-27(13-18-8-6-12-30-18)23(29)20-14-26-11-4-3-10-21(26)24-20/h3-5,7,9-11,14,18H,6,8,12-13,15H2,1-2H3,(H,25,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=127.998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.486 g/mol | logS: -4.13462 | SlogP: 3.25734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120948 | Sterimol/B1: 2.25223 | Sterimol/B2: 3.705 | Sterimol/B3: 4.55479 | |||
| Sterimol/B4: 11.7237 | Sterimol/L: 15.6808 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.222 | Positive charged surface: 448.579 | Negative charged surface: 237.644 | Volume: 398.75 | |||
| Hydrophobic surface: 608.652 | Hydrophilic surface: 77.57 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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