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| SMILES: | O=C(NNC(=O)c1[nH]nc(c1)-c1ccccc1)c1cc2c3CCCCc3[nH]c2cc1 |
| InChI: | InChI=1/C23H21N5O2/c29-22(15-10-11-19-17(12-15)16-8-4-5-9-18(16)24-19)27-28-23(30)21-13-20(25-26-21)14-6-2-1-3-7-14/h1-3,6-7,10-13,24H,4-5,8-9H2,(H,25,26)(H,27,29)(H,28,30) |
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Potential Energy Epot(MMFF94)=85.7881 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.454 g/mol | logS: -5.94625 | SlogP: 3.51154 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00359351 | Sterimol/B1: 2.94787 | Sterimol/B2: 2.96171 | Sterimol/B3: 4.23763 | |||
| Sterimol/B4: 4.89612 | Sterimol/L: 24.1688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.34 | Positive charged surface: 412.966 | Negative charged surface: 279.46 | Volume: 377.25 | |||
| Hydrophobic surface: 505.011 | Hydrophilic surface: 193.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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.