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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCC(C)C |
| InChI: | InChI=1/C24H29N3O3/c1-17(2)12-13-25-23(28)22(14-19-15-26-21-11-7-6-10-20(19)21)27-24(29)30-16-18-8-4-3-5-9-18/h3-11,15,17,22,26H,12-14,16H2,1-2H3,(H,25,28)(H,27,29)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.9792 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -5.45909 | SlogP: 4.43407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052136 | Sterimol/B1: 3.08731 | Sterimol/B2: 4.4729 | Sterimol/B3: 5.5943 | |||
| Sterimol/B4: 6.30186 | Sterimol/L: 19.9611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.811 | Positive charged surface: 454.807 | Negative charged surface: 238.509 | Volume: 409.5 | |||
| Hydrophobic surface: 528.729 | Hydrophilic surface: 167.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.