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| SMILES: | O=C1N(CCc2ccccc2)C(=O)Nc2c1ccc(c2)C(=O)NC1CCC(CC1)C |
| InChI: | InChI=1/C24H27N3O3/c1-16-7-10-19(11-8-16)25-22(28)18-9-12-20-21(15-18)26-24(30)27(23(20)29)14-13-17-5-3-2-4-6-17/h2-6,9,12,15-16,19H,7-8,10-11,13-14H2,1H3,(H,25,28)(H,26,30)/t16-,19- |
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Potential Energy Epot(MMFF94)=44.5961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -5.79377 | SlogP: 4.22547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0205463 | Sterimol/B1: 3.03111 | Sterimol/B2: 4.10199 | Sterimol/B3: 4.1459 | |||
| Sterimol/B4: 4.48647 | Sterimol/L: 23.8031 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.908 | Positive charged surface: 453.763 | Negative charged surface: 250.145 | Volume: 398.5 | |||
| Hydrophobic surface: 554.09 | Hydrophilic surface: 149.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.