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| SMILES: | O(C)c1cc(ccc1OC)CCNC(=O)C1N(CCC1)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C23H29N3O4/c1-29-20-11-10-17(15-21(20)30-2)12-13-24-22(27)19-9-6-14-26(19)23(28)25-16-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,24,27)(H,25,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.4592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -3.92132 | SlogP: 3.00307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0630237 | Sterimol/B1: 2.33344 | Sterimol/B2: 4.56643 | Sterimol/B3: 6.52605 | |||
| Sterimol/B4: 7.14347 | Sterimol/L: 21.7316 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.664 | Positive charged surface: 559.48 | Negative charged surface: 205.184 | Volume: 409.375 | |||
| Hydrophobic surface: 674.833 | Hydrophilic surface: 89.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.