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| SMILES: | O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)CCc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C28H32N4O3/c1-35-24-14-12-22(13-15-24)26(27(33)31-23-10-6-3-7-11-23)32(19-16-21-8-4-2-5-9-21)28(34)25-20-29-17-18-30-25/h2,4-5,8-9,12-15,17-18,20,23,26H,3,6-7,10-11,16,19H2,1H3,(H,31,33)/t26-/m1/s1 |
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Potential Energy Epot(MMFF94)=201.737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.589 g/mol | logS: -4.35302 | SlogP: 4.45577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.357032 | Sterimol/B1: 2.12398 | Sterimol/B2: 4.77007 | Sterimol/B3: 9.37308 | |||
| Sterimol/B4: 9.72521 | Sterimol/L: 14.3892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.349 | Positive charged surface: 554.712 | Negative charged surface: 202.637 | Volume: 466 | |||
| Hydrophobic surface: 689.091 | Hydrophilic surface: 68.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.