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| SMILES: | OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(CC)C)Cc1ccccc1 |
| InChI: | InChI=1/C23H35N3O4/c1-3-15(2)20(24)22(28)25-14-17-9-11-18(12-10-17)21(27)26-19(23(29)30)13-16-7-5-4-6-8-16/h4-8,15,17-20H,3,9-14,24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t15-,17-,18-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.9691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.55 g/mol | logS: -3.48695 | SlogP: 2.09447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0647016 | Sterimol/B1: 2.77113 | Sterimol/B2: 2.94852 | Sterimol/B3: 5.27666 | |||
| Sterimol/B4: 8.71202 | Sterimol/L: 18.1882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.668 | Positive charged surface: 496.086 | Negative charged surface: 234.582 | Volume: 421.625 | |||
| Hydrophobic surface: 495.942 | Hydrophilic surface: 234.726 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.