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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)ccc1 |
| InChI: | InChI=1/C21H23N3O3/c1-14-8-10-17(11-9-14)22-20(26)19-7-4-12-24(19)21(27)23-18-6-3-5-16(13-18)15(2)25/h3,5-6,8-11,13,19H,4,7,12H2,1-2H3,(H,22,26)(H,23,27)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.433 g/mol | logS: -4.6572 | SlogP: 3.83262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102126 | Sterimol/B1: 2.6193 | Sterimol/B2: 2.99152 | Sterimol/B3: 4.75353 | |||
| Sterimol/B4: 10.9649 | Sterimol/L: 14.9653 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.801 | Positive charged surface: 419.963 | Negative charged surface: 249.838 | Volume: 354.625 | |||
| Hydrophobic surface: 576.551 | Hydrophilic surface: 93.25 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.