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| SMILES: | O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C(/NCCCn1ccnc1)\CC |
| InChI: | InChI=1/C20H23N5O3/c1-3-15(22-9-6-11-24-12-10-21-13-24)17-18(26)23-20(28)25(19(17)27)16-8-5-4-7-14(16)2/h4-5,7-8,10,12-13,22H,3,6,9,11H2,1-2H3,(H,23,26,28)/b17-15+ |
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Potential Energy Epot(MMFF94)=70.9528 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.436 g/mol | logS: -3.4575 | SlogP: 2.38472 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623147 | Sterimol/B1: 2.44141 | Sterimol/B2: 3.35857 | Sterimol/B3: 4.52961 | |||
| Sterimol/B4: 7.16363 | Sterimol/L: 19.9823 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.449 | Positive charged surface: 430.234 | Negative charged surface: 225.215 | Volume: 362.875 | |||
| Hydrophobic surface: 479.85 | Hydrophilic surface: 175.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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