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| SMILES: | O=C1N(CC(=O)Nc2ccccc2C(C)(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C24H26N4O3/c1-24(2,3)17-9-5-7-11-19(17)26-21(29)14-28-22(30)20(27-23(28)31)12-15-13-25-18-10-6-4-8-16(15)18/h4-11,13,20,25H,12,14H2,1-3H3,(H,26,29)(H,27,31)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.497 g/mol | logS: -5.85632 | SlogP: 3.56697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0808557 | Sterimol/B1: 3.07553 | Sterimol/B2: 4.62641 | Sterimol/B3: 4.8743 | |||
| Sterimol/B4: 5.26133 | Sterimol/L: 19.0116 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.9 | Positive charged surface: 409.398 | Negative charged surface: 277.509 | Volume: 402.125 | |||
| Hydrophobic surface: 484.32 | Hydrophilic surface: 205.58 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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Ions/Tautomers related molecules: no related molecules available.