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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)N |
| InChI: | InChI=1/C21H22N4O4/c22-19(26)12-24-20(27)18(10-15-11-23-17-9-5-4-8-16(15)17)25-21(28)29-13-14-6-2-1-3-7-14/h1-9,11,18,23H,10,12-13H2,(H2,22,26)(H,24,27)(H,25,28)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.0752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.431 g/mol | logS: -4.17823 | SlogP: 1.87327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698903 | Sterimol/B1: 3.24904 | Sterimol/B2: 3.5468 | Sterimol/B3: 4.03302 | |||
| Sterimol/B4: 9.5843 | Sterimol/L: 18.3295 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.592 | Positive charged surface: 416.826 | Negative charged surface: 267.172 | Volume: 372 | |||
| Hydrophobic surface: 452.113 | Hydrophilic surface: 234.479 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.