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| SMILES: | OC(=O)C(NC(=O)C1CCC(CC1)CNC(=O)C(N)C)Cc1ccccc1 |
| InChI: | InChI=1/C20H29N3O4/c1-13(21)18(24)22-12-15-7-9-16(10-8-15)19(25)23-17(20(26)27)11-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t13-,15-,16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.1315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.469 g/mol | logS: -2.56819 | SlogP: 1.06827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556051 | Sterimol/B1: 2.62639 | Sterimol/B2: 4.2612 | Sterimol/B3: 4.52177 | |||
| Sterimol/B4: 6.83013 | Sterimol/L: 17.9667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.455 | Positive charged surface: 453.281 | Negative charged surface: 211.174 | Volume: 371.375 | |||
| Hydrophobic surface: 435.599 | Hydrophilic surface: 228.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.