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| SMILES: | O=C(N(CC(=O)NCCc1ccccc1)C1CCCC1)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H30N4O3/c29-22(27-21-12-6-7-16-25-21)13-14-24(31)28(20-10-4-5-11-20)18-23(30)26-17-15-19-8-2-1-3-9-19/h1-3,6-9,12,16,20H,4-5,10-11,13-15,17-18H2,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=85.2344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -3.42837 | SlogP: 2.93037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515802 | Sterimol/B1: 2.83917 | Sterimol/B2: 2.90279 | Sterimol/B3: 5.26993 | |||
| Sterimol/B4: 9.91144 | Sterimol/L: 21.852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.186 | Positive charged surface: 523.509 | Negative charged surface: 239.676 | Volume: 421.125 | |||
| Hydrophobic surface: 643.24 | Hydrophilic surface: 119.946 | |||||
| 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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Ions/Tautomers related molecules: no related molecules available.