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| SMILES: | O=C1N2C(C3CC(CN(C3)C(=O)Nc3ccc(cc3)C(=O)C)C2)=CC=C1NC(=O)c1n ccnc1 |
| InChI: | InChI=1/C25H24N6O4/c1-15(32)17-2-4-19(5-3-17)28-25(35)30-12-16-10-18(14-30)22-7-6-20(24(34)31(22)13-16)29-23(33)21-11-26-8-9-27-21/h2-9,11,16,18H,10,12-14H2,1H3,(H,28,35)(H,29,33)/t16-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=161.709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.505 g/mol | logS: -2.902 | SlogP: 2.2028 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143585 | Sterimol/B1: 2.28299 | Sterimol/B2: 2.7629 | Sterimol/B3: 5.64346 | |||
| Sterimol/B4: 11.832 | Sterimol/L: 16.5241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.205 | Positive charged surface: 508.635 | Negative charged surface: 219.57 | Volume: 427 | |||
| Hydrophobic surface: 571.371 | Hydrophilic surface: 156.834 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.