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| SMILES: | O(C(=O)c1ccc(NC(=O)c2cc(ccc2)C)cc1)C1CCC(CC1)C(C)(C)C |
| InChI: | InChI=1/C25H31NO3/c1-17-6-5-7-19(16-17)23(27)26-21-12-8-18(9-13-21)24(28)29-22-14-10-20(11-15-22)25(2,3)4/h5-9,12-13,16,20,22H,10-11,14-15H2,1-4H3,(H,26,27)/t20-,22- |
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Potential Energy Epot(MMFF94)=115.316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.527 g/mol | logS: -7.74254 | SlogP: 6.00902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0198486 | Sterimol/B1: 2.36843 | Sterimol/B2: 3.46625 | Sterimol/B3: 3.72687 | |||
| Sterimol/B4: 5.9832 | Sterimol/L: 23.4646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.395 | Positive charged surface: 453.444 | Negative charged surface: 267.951 | Volume: 406.125 | |||
| Hydrophobic surface: 602.95 | Hydrophilic surface: 118.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.